HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=11538",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=11536",
"results": [
{
"id": "mp-761027",
"created_at": "2022-09-04T14:42:19.726532Z",
"structure_string": "Li6 Co5 O10\n1.0\n5.444645 0.000000 0.000000\n2.436767 5.858650 0.000000\n1.885037 1.193949 8.047360\nLi Co O\n6 5 10\ndirect\n0.050148 0.295880 0.427933 Li\n0.045655 0.168840 0.060954 Li\n0.045735 0.738039 0.252362 Li\n0.954265 0.261961 0.747638 Li\n0.949852 0.704120 0.572067 Li\n0.954345 0.831160 0.939046 Li\n0.500000 0.500000 0.500000 Co\n0.501746 0.291443 0.094350 Co\n0.506003 0.891259 0.296609 Co\n0.493997 0.108741 0.703391 Co\n0.498254 0.708557 0.905650 Co\n0.243680 0.359173 0.593871 O\n0.254564 0.586036 0.052276 O\n0.255905 0.167349 0.222109 O\n0.254675 0.761002 0.411418 O\n0.241095 0.993410 0.859713 O\n0.745325 0.238998 0.588582 O\n0.745436 0.413964 0.947724 O\n0.758905 0.006590 0.140287 O\n0.756320 0.640827 0.406129 O\n0.744095 0.832651 0.777891 O\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 3.2105397338470856,
"density_atomic": 0.08180855896186097,
"volume": 256.6968574741693,
"volume_molar": 7.3612600398052646,
"formula_full": "Li6 Co5 O10",
"formula_reduced": "Li6(CoO2)5",
"formula_anonymous": "A5B6C10",
"energy": -130.97597215,
"energy_per_atom": -6.236951054761905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.91597215,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.999961,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.063000Z",
"spacegroup": 2
},
{
"id": "mp-757512",
"created_at": "2022-09-04T14:42:19.786981Z",
"structure_string": "Li4 Cr8 Si8 O26\n1.0\n-6.939876 0.000000 0.000000\n1.340053 7.758330 0.000000\n-0.310218 -3.202439 -9.828253\nLi Cr Si O\n4 8 8 26\ndirect\n0.778810 0.598024 0.111429 Li\n0.247519 0.410044 0.412172 Li\n0.752481 0.589956 0.587828 Li\n0.221190 0.401976 0.888571 Li\n0.082363 0.813428 0.997353 Cr\n0.566561 0.811463 0.007126 Cr\n0.571695 0.788634 0.379800 Cr\n0.068699 0.784906 0.376398 Cr\n0.931301 0.215094 0.623602 Cr\n0.428305 0.211366 0.620200 Cr\n0.433439 0.188537 0.992874 Cr\n0.917637 0.186572 0.002647 Cr\n0.276811 0.574669 0.166955 Si\n0.719375 0.392029 0.297563 Si\n0.376579 0.091525 0.276956 Si\n0.927780 0.084096 0.281234 Si\n0.072220 0.915904 0.718766 Si\n0.623421 0.908475 0.723044 Si\n0.280625 0.607971 0.702437 Si\n0.723189 0.425331 0.833045 Si\n0.885550 0.002542 0.117748 O\n0.230496 0.361518 0.073812 O\n0.499963 0.667686 0.141329 O\n0.096727 0.681707 0.145551 O\n0.741979 0.356636 0.135563 O\n0.401911 0.010527 0.114065 O\n0.855632 0.946049 0.369550 O\n0.399549 0.971825 0.374521 O\n0.273398 0.608873 0.336539 O\n0.762784 0.605254 0.390587 O\n0.161571 0.149789 0.309850 O\n0.500507 0.302784 0.336925 O\n0.863295 0.283447 0.355738 O\n0.136705 0.716553 0.644262 O\n0.499493 0.697216 0.663075 O\n0.838429 0.850211 0.690150 O\n0.237216 0.394746 0.609413 O\n0.726602 0.391127 0.663461 O\n0.600451 0.028175 0.625479 O\n0.144368 0.053951 0.630450 O\n0.598089 0.989473 0.885935 O\n0.258021 0.643364 0.864437 O\n0.903273 0.318293 0.854449 O\n0.500037 0.332314 0.858671 O\n0.769504 0.638482 0.926188 O\n0.114450 0.997458 0.882252 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Li-O-Si",
"density": 3.402849959589758,
"density_atomic": 0.08692837177319732,
"volume": 529.1713057736486,
"volume_molar": 6.927704542438939,
"formula_full": "Li4 Cr8 Si8 O26",
"formula_reduced": "Li2Cr4Si4O13",
"formula_anonymous": "A2B4C4D13",
"energy": -379.68785968,
"energy_per_atom": -8.254083906086956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.83385968,
"band_gap": 1.1021999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.008000Z",
"spacegroup": 2
},
{
"id": "mp-1095745",
"created_at": "2022-09-04T14:42:25.473584Z",
"structure_string": "Mg1 In1 Pt2\n1.0\n-4.973634 5.600134 7.915557\n4.973634 -5.600134 7.915557\n4.973634 5.600134 -7.915557\nMg In Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 In\n0.000000 0.247377 0.247377 Pt\n0.000000 0.752623 0.752623 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"In",
"Pt"
],
"chemical_system": "In-Mg-Pt",
"density": 0.9966206757529049,
"density_atomic": 0.0045357204228179985,
"volume": 881.8885705294065,
"volume_molar": 132.77142765908184,
"formula_full": "Mg1 In1 Pt2",
"formula_reduced": "MgInPt2",
"formula_anonymous": "ABC2",
"energy": -10.83251402,
"energy_per_atom": -2.708128505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.83251402,
"band_gap": 0.0016999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999342,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.380000Z",
"spacegroup": 71
},
{
"id": "mp-770517",
"created_at": "2022-09-04T14:42:16.945707Z",
"structure_string": "Li36 Al4 Ni8 O32\n1.0\n6.370312 0.000000 0.000000\n0.000000 7.510015 0.000000\n0.000000 0.000000 15.826979\nLi Al Ni O\n36 4 8 32\ndirect\n0.519277 0.536547 0.569534 Li\n0.980723 0.536547 0.569534 Li\n0.250000 0.339374 0.638789 Li\n0.507028 0.101476 0.619357 Li\n0.992972 0.101476 0.619357 Li\n0.750000 0.329322 0.661035 Li\n0.250000 0.804662 0.693715 Li\n0.007929 0.550708 0.711919 Li\n0.492071 0.550708 0.711919 Li\n0.507929 0.050708 0.788081 Li\n0.992071 0.050708 0.788081 Li\n0.750000 0.304662 0.806285 Li\n0.250000 0.829322 0.838965 Li\n0.492972 0.601476 0.880643 Li\n0.007028 0.601476 0.880643 Li\n0.750000 0.839374 0.861211 Li\n0.019277 0.036547 0.930466 Li\n0.480723 0.036547 0.930466 Li\n0.519277 0.963453 0.069534 Li\n0.980723 0.963453 0.069534 Li\n0.250000 0.160626 0.138789 Li\n0.992972 0.398524 0.119357 Li\n0.507028 0.398524 0.119357 Li\n0.750000 0.170678 0.161035 Li\n0.250000 0.695338 0.193715 Li\n0.007929 0.949292 0.211919 Li\n0.492071 0.949292 0.211919 Li\n0.507929 0.449292 0.288081 Li\n0.992071 0.449292 0.288081 Li\n0.750000 0.195338 0.306285 Li\n0.250000 0.670678 0.338965 Li\n0.492972 0.898524 0.380643 Li\n0.007028 0.898524 0.380643 Li\n0.750000 0.660626 0.361211 Li\n0.019277 0.463453 0.430466 Li\n0.480723 0.463453 0.430466 Li\n0.750000 0.841206 0.505538 Al\n0.250000 0.341206 0.994462 Al\n0.750000 0.658794 0.005538 Al\n0.250000 0.158794 0.494462 Al\n0.250000 0.766721 0.531388 Ni\n0.750000 0.797965 0.699989 Ni\n0.250000 0.297965 0.800011 Ni\n0.750000 0.266721 0.968612 Ni\n0.250000 0.733279 0.031388 Ni\n0.750000 0.702035 0.199989 Ni\n0.250000 0.202035 0.300011 Ni\n0.750000 0.233279 0.468612 Ni\n0.474272 0.289242 0.522338 O\n0.025728 0.289242 0.522338 O\n0.250000 0.003175 0.582733 O\n0.250000 0.592486 0.629027 O\n0.750000 0.569436 0.642694 O\n0.750000 0.960953 0.601804 O\n0.005949 0.275993 0.721005 O\n0.494051 0.275993 0.721005 O\n0.505949 0.775993 0.778995 O\n0.994051 0.775993 0.778995 O\n0.250000 0.460953 0.898196 O\n0.250000 0.069436 0.857306 O\n0.750000 0.092486 0.870973 O\n0.750000 0.503175 0.917267 O\n0.974272 0.789242 0.977662 O\n0.525728 0.789242 0.977662 O\n0.474272 0.210758 0.022338 O\n0.025728 0.210758 0.022338 O\n0.250000 0.496825 0.082733 O\n0.250000 0.907514 0.129027 O\n0.750000 0.930564 0.142694 O\n0.750000 0.539047 0.101804 O\n0.005949 0.224007 0.221005 O\n0.494051 0.224007 0.221005 O\n0.505949 0.724007 0.278995 O\n0.994051 0.724007 0.278995 O\n0.250000 0.039047 0.398196 O\n0.250000 0.430564 0.357306 O\n0.750000 0.407514 0.370973 O\n0.750000 0.996825 0.417267 O\n0.974272 0.710758 0.477662 O\n0.525728 0.710758 0.477662 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Al",
"Ni",
"O"
],
"chemical_system": "Al-Li-Ni-O",
"density": 2.9372249620947075,
"density_atomic": 0.1056550969961957,
"volume": 757.1806971402482,
"volume_molar": 5.699810923666879,
"formula_full": "Li36 Al4 Ni8 O32",
"formula_reduced": "Li9Al(NiO4)2",
"formula_anonymous": "AB2C8D9",
"energy": -449.53100302,
"energy_per_atom": -5.61913753775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -407.21900302,
"band_gap": 2.4003000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9996459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.401000Z",
"spacegroup": 62
},
{
"id": "mp-558721",
"created_at": "2022-09-04T14:42:16.959859Z",
"structure_string": "K16 Ni4 N24 O48\n1.0\n-4.251529 6.343372 -0.000306\n-16.231683 -6.282356 18.935276\n2.695347 6.402347 5.505690\nK Ni N O\n16 4 24 48\ndirect\n0.213710 0.797808 0.774902 K\n0.713629 0.547708 0.024959 K\n0.213726 0.297750 0.274903 K\n0.713613 0.047739 0.524956 K\n0.286362 0.952304 0.475054 K\n0.786277 0.702235 0.725084 K\n0.286390 0.452245 0.975050 K\n0.786296 0.202205 0.225093 K\n0.566082 0.905698 0.962030 K\n0.066000 0.655610 0.212211 K\n0.566139 0.405565 0.462051 K\n0.066001 0.155595 0.712215 K\n0.933958 0.844464 0.287780 K\n0.433897 0.594363 0.537949 K\n0.934012 0.344331 0.787819 K\n0.433895 0.094378 0.037952 K\n0.500084 0.750042 0.249800 Ni\n0.999923 0.499955 0.500177 Ni\n0.499877 0.249951 0.750279 Ni\n0.000111 0.000047 0.999746 Ni\n0.779446 0.767613 0.066262 N\n0.279457 0.517681 0.316278 N\n0.779492 0.267695 0.566253 N\n0.279500 0.017648 0.816221 N\n0.420786 0.828626 0.337289 N\n0.920694 0.578703 0.587319 N\n0.420575 0.328775 0.837379 N\n0.920697 0.078699 0.087330 N\n0.390303 0.769492 0.064455 N\n0.890290 0.519521 0.314445 N\n0.390305 0.269511 0.564374 N\n0.890299 0.019507 0.814408 N\n0.109691 0.980488 0.185621 N\n0.609716 0.730480 0.435559 N\n0.109693 0.480508 0.685537 N\n0.609705 0.230494 0.935599 N\n0.079429 0.921230 0.912613 N\n0.579304 0.671293 0.162688 N\n0.079221 0.421380 0.412700 N\n0.579299 0.171296 0.662680 N\n0.720498 0.982301 0.183748 N\n0.220552 0.732323 0.433721 N\n0.720546 0.482383 0.683736 N\n0.220510 0.232356 0.933780 N\n0.405447 0.983243 0.721680 O\n0.905452 0.733227 0.971631 O\n0.405576 0.483268 0.221602 O\n0.905543 0.233278 0.471614 O\n0.005076 0.963991 0.331034 O\n0.505017 0.714006 0.581031 O\n0.004934 0.464081 0.831099 O\n0.504985 0.214028 0.081053 O\n0.457907 0.842928 0.452091 O\n0.957826 0.592993 0.702110 O\n0.457846 0.343076 0.952051 O\n0.957865 0.092979 0.202106 O\n0.094438 0.766733 0.528413 O\n0.594536 0.516773 0.778354 O\n0.094569 0.266758 0.028333 O\n0.594444 0.016722 0.278372 O\n0.495067 0.785937 0.918925 O\n0.994985 0.535977 0.168941 O\n0.494924 0.286028 0.418995 O\n0.995015 0.035954 0.668921 O\n0.042178 0.906942 0.797913 O\n0.542152 0.656989 0.047925 O\n0.042116 0.407090 0.297873 O\n0.542113 0.157002 0.547928 O\n0.323488 0.862030 0.280562 O\n0.823522 0.612101 0.530579 O\n0.323518 0.362165 0.780577 O\n0.823483 0.112101 0.030614 O\n0.218207 0.761894 0.095398 O\n0.718117 0.511947 0.345425 O\n0.218146 0.261956 0.595349 O\n0.718206 0.011908 0.845431 O\n0.819399 0.814473 0.042877 O\n0.319390 0.564501 0.292840 O\n0.819405 0.314504 0.542832 O\n0.319428 0.064487 0.792792 O\n0.176479 0.887832 0.969394 O\n0.676484 0.637902 0.219448 O\n0.176506 0.387968 0.469412 O\n0.676524 0.137901 0.719413 O\n0.680589 0.935493 0.207205 O\n0.180616 0.685502 0.457123 O\n0.680597 0.435524 0.707161 O\n0.180575 0.185517 0.957170 O\n0.281871 0.988041 0.154588 O\n0.781869 0.738056 0.404637 O\n0.281807 0.488104 0.654541 O\n0.781778 0.238095 0.904630 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"K",
"Ni",
"N",
"O"
],
"chemical_system": "K-N-Ni-O",
"density": 2.100336940124001,
"density_atomic": 0.05923527957918727,
"volume": 1553.12848447034,
"volume_molar": 10.166476469397676,
"formula_full": "K16 Ni4 N24 O48",
"formula_reduced": "K4Ni(NO2)6",
"formula_anonymous": "AB4C6D12",
"energy": -583.58246228,
"energy_per_atom": -6.34328763347826,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -540.44246228,
"band_gap": 1.8294,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0006855,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.986000Z",
"spacegroup": 148
},
{
"id": "mp-504178",
"created_at": "2022-09-04T14:42:16.967849Z",
"structure_string": "Li16 Mn16 P16 O64\n1.0\n5.046741 8.907534 0.000000\n-5.046741 8.907534 0.000000\n0.000000 2.650926 16.563131\nLi Mn P O\n16 16 16 64\ndirect\n0.198009 0.815043 0.003112 Li\n0.815043 0.198009 0.503112 Li\n0.704212 0.574949 0.252466 Li\n0.257311 0.073394 0.251039 Li\n0.140762 0.315052 0.001726 Li\n0.574949 0.704212 0.752466 Li\n0.700301 0.813020 0.003761 Li\n0.073394 0.257311 0.751039 Li\n0.315052 0.140762 0.501726 Li\n0.813020 0.700301 0.503761 Li\n0.205089 0.567483 0.252097 Li\n0.757540 0.079070 0.253411 Li\n0.640125 0.314914 0.002994 Li\n0.567483 0.205089 0.752097 Li\n0.079070 0.757540 0.753411 Li\n0.314914 0.640125 0.502994 Li\n0.885461 0.267550 0.128223 Mn\n0.444161 0.769483 0.127769 Mn\n0.267550 0.885461 0.628223 Mn\n0.769483 0.444161 0.627769 Mn\n0.003928 0.326225 0.378749 Mn\n0.510854 0.880337 0.378399 Mn\n0.326225 0.003928 0.878749 Mn\n0.880337 0.510854 0.878399 Mn\n0.383231 0.270583 0.127515 Mn\n0.944511 0.767909 0.129559 Mn\n0.270583 0.383231 0.627515 Mn\n0.767909 0.944511 0.629559 Mn\n0.008864 0.826414 0.379704 Mn\n0.504653 0.381154 0.378987 Mn\n0.826414 0.008864 0.879704 Mn\n0.381154 0.504653 0.878987 Mn\n0.100481 0.913764 0.190913 P\n0.913764 0.100481 0.690913 P\n0.170148 0.982571 0.439425 P\n0.666588 0.536324 0.440897 P\n0.982571 0.170148 0.939425 P\n0.536324 0.666588 0.940897 P\n0.045302 0.415200 0.188981 P\n0.601669 0.916472 0.190905 P\n0.415200 0.045302 0.688981 P\n0.916472 0.601669 0.690905 P\n0.166464 0.482274 0.439663 P\n0.668102 0.038094 0.441497 P\n0.482274 0.166464 0.939663 P\n0.038094 0.668102 0.941497 P\n0.546316 0.416599 0.189556 P\n0.416599 0.546316 0.689556 P\n0.953105 0.070005 0.205105 O\n0.536459 0.568839 0.202606 O\n0.416219 0.748003 0.011533 O\n0.509755 0.553412 0.430869 O\n0.241530 0.934736 0.183311 O\n0.070005 0.953105 0.705105 O\n0.989667 0.243308 0.013103 O\n0.008973 0.125287 0.429594 O\n0.568839 0.536459 0.702606 O\n0.748003 0.416219 0.511533 O\n0.553412 0.509755 0.930869 O\n0.772344 0.477409 0.362182 O\n0.278098 0.980005 0.363644 O\n0.934736 0.241530 0.683311 O\n0.883945 0.446119 0.176491 O\n0.243308 0.989667 0.513103 O\n0.125287 0.008973 0.929594 O\n0.643074 0.693111 0.457341 O\n0.600758 0.846617 0.114131 O\n0.111469 0.296789 0.262575 O\n0.609252 0.802837 0.264850 O\n0.477409 0.772344 0.862182 O\n0.980005 0.278098 0.863644 O\n0.446119 0.883945 0.676491 O\n0.155305 0.345160 0.113033 O\n0.451681 0.071678 0.203420 O\n0.693111 0.643074 0.957341 O\n0.147588 0.339582 0.452160 O\n0.846617 0.600758 0.614131 O\n0.296789 0.111469 0.762575 O\n0.802837 0.609252 0.764850 O\n0.035951 0.566159 0.204162 O\n0.918542 0.745284 0.013050 O\n0.345160 0.155305 0.613033 O\n0.512345 0.054611 0.429090 O\n0.486560 0.245266 0.011773 O\n0.071678 0.451681 0.703420 O\n0.741023 0.940234 0.182283 O\n0.007167 0.628342 0.431102 O\n0.339582 0.147588 0.952160 O\n0.566159 0.035951 0.704162 O\n0.745284 0.918542 0.513050 O\n0.054611 0.512345 0.929090 O\n0.272234 0.477045 0.362212 O\n0.778508 0.978857 0.364318 O\n0.245266 0.486560 0.511773 O\n0.385702 0.445876 0.176677 O\n0.940234 0.741023 0.682283 O\n0.628342 0.007167 0.931102 O\n0.641903 0.195795 0.458026 O\n0.097006 0.850194 0.112331 O\n0.107402 0.795580 0.261958 O\n0.610396 0.304156 0.265608 O\n0.477045 0.272234 0.862212 O\n0.978857 0.778508 0.864318 O\n0.445876 0.385702 0.676677 O\n0.657205 0.341620 0.114806 O\n0.195795 0.641903 0.958026 O\n0.155477 0.837360 0.450813 O\n0.850194 0.097006 0.612331 O\n0.795580 0.107402 0.761958 O\n0.304156 0.610396 0.765608 O\n0.341620 0.657205 0.614806 O\n0.837360 0.155477 0.950813 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.7984257716339003,
"density_atomic": 0.07521025901010497,
"volume": 1489.1585466412514,
"volume_molar": 8.00707355520593,
"formula_full": "Li16 Mn16 P16 O64",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -792.79634768,
"energy_per_atom": -7.078538818571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -722.14034768,
"band_gap": 3.7806,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1334602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.469000Z",
"spacegroup": 9
},
{
"id": "mp-753426",
"created_at": "2022-09-04T14:42:16.977183Z",
"structure_string": "Li4 Ti3 Co3 Te2 O16\n1.0\n2.995702 5.199831 0.000000\n-2.995702 5.199831 0.000000\n0.000000 0.017298 10.114108\nLi Ti Co Te O\n4 3 3 2 16\ndirect\n0.661839 0.661839 0.910108 Li\n0.996669 0.996669 0.982410 Li\n0.006615 0.006615 0.491768 Li\n0.332505 0.332505 0.401393 Li\n0.831808 0.351481 0.218901 Ti\n0.351481 0.831808 0.218901 Ti\n0.174085 0.174085 0.724939 Ti\n0.826044 0.826044 0.201731 Co\n0.656244 0.171084 0.720579 Co\n0.171084 0.656244 0.720579 Co\n0.675016 0.675016 0.510598 Te\n0.334140 0.334140 0.986985 Te\n0.846698 0.345147 0.612131 O\n0.510339 0.510339 0.316108 O\n0.650046 0.650046 0.103727 O\n0.003482 0.003482 0.294715 O\n0.006371 0.006371 0.800639 O\n0.345147 0.846698 0.612131 O\n0.981570 0.487524 0.321253 O\n0.487524 0.981570 0.321253 O\n0.166319 0.166319 0.088429 O\n0.842758 0.842758 0.594023 O\n0.466408 0.036918 0.858355 O\n0.036918 0.466408 0.858355 O\n0.321742 0.321742 0.611221 O\n0.659999 0.164039 0.084274 O\n0.476839 0.476839 0.857814 O\n0.164039 0.659999 0.084274 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Co",
"Te",
"O"
],
"chemical_system": "Co-Li-O-Te-Ti",
"density": 4.528728418300431,
"density_atomic": 0.08886128940425957,
"volume": 315.0978360511818,
"volume_molar": 6.7770125781129265,
"formula_full": "Li4 Ti3 Co3 Te2 O16",
"formula_reduced": "Li4Ti3Co3(TeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -202.47517429,
"energy_per_atom": -7.231256224642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.56917429,
"band_gap": 1.0941999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0002713,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.874000Z",
"spacegroup": 8
},
{
"id": "mp-19853",
"created_at": "2022-09-04T14:42:16.985247Z",
"structure_string": "Tb4 Fe4 O12\n1.0\n5.354510 0.000000 0.000000\n0.000000 5.665604 0.000000\n0.000000 0.000000 7.732396\nTb Fe O\n4 4 12\ndirect\n0.018571 0.931719 0.750000 Tb\n0.518571 0.568281 0.250000 Tb\n0.481429 0.431719 0.750000 Tb\n0.981429 0.068281 0.250000 Tb\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.692446 0.305336 0.441635 O\n0.192446 0.194664 0.558365 O\n0.807554 0.805336 0.058365 O\n0.307554 0.694664 0.941635 O\n0.307554 0.694664 0.558365 O\n0.807554 0.805336 0.441635 O\n0.192446 0.194664 0.941635 O\n0.692446 0.305336 0.058365 O\n0.113655 0.459055 0.250000 O\n0.613655 0.040945 0.750000 O\n0.386345 0.959055 0.250000 O\n0.886345 0.540945 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Tb",
"Fe",
"O"
],
"chemical_system": "Fe-O-Tb",
"density": 7.440505393597383,
"density_atomic": 0.08526090892777552,
"volume": 234.5740885420538,
"volume_molar": 7.0631908992447565,
"formula_full": "Tb4 Fe4 O12",
"formula_reduced": "TbFeO3",
"formula_anonymous": "ABC3",
"energy": -168.69854454,
"energy_per_atom": -8.434927227,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.43054454,
"band_gap": 1.3449000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0016456,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.485000Z",
"spacegroup": 62
},
{
"id": "mp-607464",
"created_at": "2022-09-04T14:42:16.995131Z",
"structure_string": "Re4 Cl10 O8\n1.0\n5.725126 0.000000 0.000000\n1.515342 8.926041 0.000000\n1.657700 4.115413 10.492476\nRe Cl O\n4 10 8\ndirect\n0.214211 0.400900 0.351629 Re\n0.353028 0.894889 0.809643 Re\n0.785789 0.599100 0.648371 Re\n0.646972 0.105111 0.190357 Re\n0.251305 0.637227 0.883709 Cl\n0.606182 0.805740 0.968323 Cl\n0.748695 0.362773 0.116291 Cl\n0.771055 0.069459 0.382725 Cl\n0.393818 0.194260 0.031677 Cl\n0.228945 0.930541 0.617275 Cl\n0.045319 0.627328 0.213129 Cl\n0.424062 0.897068 0.295578 Cl\n0.954681 0.372672 0.786871 Cl\n0.575938 0.102932 0.704422 Cl\n0.978685 0.667487 0.513739 O\n0.707347 0.747896 0.714304 O\n0.116867 0.987742 0.872807 O\n0.292653 0.252104 0.285696 O\n0.883133 0.012258 0.127193 O\n0.021315 0.332513 0.486261 O\n0.466693 0.438784 0.394960 O\n0.533307 0.561216 0.605040 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Re",
"Cl",
"O"
],
"chemical_system": "Cl-O-Re",
"density": 3.800990163342413,
"density_atomic": 0.041029929410420905,
"volume": 536.193951979171,
"volume_molar": 14.677433879451128,
"formula_full": "Re4 Cl10 O8",
"formula_reduced": "Re2Cl5O4",
"formula_anonymous": "A2B4C5",
"energy": -142.66859134,
"energy_per_atom": -6.48493597,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.03259134,
"band_gap": 0.6223000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001902,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.524000Z",
"spacegroup": 2
},
{
"id": "mp-771764",
"created_at": "2022-09-04T14:42:16.997561Z",
"structure_string": "Mn5 P6 W1 O24\n1.0\n7.581191 -4.384286 0.000000\n7.581191 4.384286 0.000000\n5.045710 0.000000 7.158018\nMn P W O\n5 6 1 24\ndirect\n0.991025 0.991025 0.991025 Mn\n0.645510 0.645510 0.645510 Mn\n0.500064 0.500064 0.500064 Mn\n0.851781 0.851781 0.851781 Mn\n0.355409 0.355409 0.355409 Mn\n0.955071 0.252382 0.547456 P\n0.547456 0.955071 0.252382 P\n0.252382 0.547456 0.955071 P\n0.744348 0.458744 0.048793 P\n0.458744 0.048793 0.744348 P\n0.048793 0.744348 0.458744 P\n0.143869 0.143869 0.143869 W\n0.504738 0.107910 0.316369 O\n0.316369 0.504738 0.107910 O\n0.107910 0.316369 0.504738 O\n0.943357 0.086464 0.732869 O\n0.017207 0.179027 0.381005 O\n0.765037 0.404160 0.545229 O\n0.732869 0.943357 0.086464 O\n0.545229 0.765037 0.404160 O\n0.806834 0.609763 0.014664 O\n0.404160 0.545229 0.765037 O\n0.916035 0.259605 0.076735 O\n0.609763 0.014664 0.806834 O\n0.381005 0.017207 0.179027 O\n0.086464 0.732869 0.943357 O\n0.591581 0.432118 0.244207 O\n0.179027 0.381005 0.017207 O\n0.432118 0.244207 0.591581 O\n0.259605 0.076735 0.916035 O\n0.244207 0.591581 0.432118 O\n0.014664 0.806834 0.609763 O\n0.076735 0.916035 0.259605 O\n0.893836 0.701537 0.475250 O\n0.701537 0.475250 0.893836 O\n0.475250 0.893836 0.701537 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Mn",
"P",
"W",
"O"
],
"chemical_system": "Mn-O-P-W",
"density": 3.58867805686644,
"density_atomic": 0.07565600484873494,
"volume": 475.8379730991302,
"volume_molar": 7.959897924877931,
"formula_full": "Mn5 P6 W1 O24",
"formula_reduced": "Mn5P6WO24",
"formula_anonymous": "AB5C6D24",
"energy": -298.3430816,
"energy_per_atom": -8.287307822222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.0770816,
"band_gap": 0.0583,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.000066,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.665000Z",
"spacegroup": 146
},
{
"id": "mp-1302787",
"created_at": "2022-09-04T14:42:17.004570Z",
"structure_string": "Li4 Al2 Ni6 O12\n1.0\n4.370372 2.455276 -0.034315\n-0.058878 5.012533 0.034351\n1.366129 -0.788695 9.568085\nLi Al Ni O\n4 2 6 12\ndirect\n0.916056 0.414191 0.250706 Li\n0.414188 0.916025 0.749280 Li\n0.585812 0.093454 0.251314 Li\n0.093476 0.585780 0.748666 Li\n0.664238 0.664214 0.999991 Al\n0.171548 0.171592 0.499980 Al\n0.498267 0.498243 0.499992 Ni\n0.998736 0.998724 0.999986 Ni\n0.334146 0.334095 0.999963 Ni\n0.832201 0.832471 0.500127 Ni\n0.251135 0.742649 0.251139 Ni\n0.742677 0.251136 0.748865 Ni\n0.301923 0.009541 0.109333 O\n0.822138 0.519784 0.610644 O\n0.519831 0.822149 0.389389 O\n0.009565 0.301899 0.890642 O\n0.623937 0.399897 0.121551 O\n0.106586 0.897691 0.614047 O\n0.897680 0.106572 0.385977 O\n0.399920 0.623929 0.878421 O\n0.947798 0.719564 0.110978 O\n0.447229 0.201355 0.619747 O\n0.201317 0.447289 0.380272 O\n0.719596 0.947759 0.888990 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Al",
"Ni",
"O"
],
"chemical_system": "Al-Li-Ni-O",
"density": 4.9149937085528,
"density_atomic": 0.11349947280037954,
"volume": 211.45472668591765,
"volume_molar": 5.305875535291351,
"formula_full": "Li4 Al2 Ni6 O12",
"formula_reduced": "Li2Al(NiO2)3",
"formula_anonymous": "AB2C3D6",
"energy": -155.21489997,
"energy_per_atom": -6.46728749875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.72489997,
"band_gap": 0.3918999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0114569,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.878000Z",
"spacegroup": 5
},
{
"id": "mp-865419",
"created_at": "2022-09-04T14:42:17.034861Z",
"structure_string": "U2 Fe12 P7\n1.0\n4.504823 -7.802582 0.000000\n4.504823 7.802582 0.000000\n0.000000 0.000000 3.606182\nU Fe P\n2 12 7\ndirect\n0.000000 0.000000 0.000000 U\n0.333333 0.666667 0.500000 U\n0.816346 0.607972 0.000000 Fe\n0.392028 0.208374 0.000000 Fe\n0.791626 0.183654 0.000000 Fe\n0.046367 0.774636 0.500000 Fe\n0.225364 0.271730 0.500000 Fe\n0.728270 0.953633 0.500000 Fe\n0.106030 0.402853 0.000000 Fe\n0.597147 0.703177 0.000000 Fe\n0.296823 0.893970 0.000000 Fe\n0.895360 0.439503 0.500000 Fe\n0.560497 0.455856 0.500000 Fe\n0.544144 0.104640 0.500000 Fe\n0.771572 0.730595 0.500000 P\n0.269405 0.040977 0.500000 P\n0.959023 0.228428 0.500000 P\n0.666667 0.333333 0.000000 P\n0.068266 0.629773 0.000000 P\n0.370227 0.438493 0.000000 P\n0.561507 0.931734 0.000000 P\n",
"nsites": 21,
"nelements": 3,
"elements": [
"U",
"Fe",
"P"
],
"chemical_system": "Fe-P-U",
"density": 8.92803230463078,
"density_atomic": 0.0828372331491413,
"volume": 253.5091914790455,
"volume_molar": 7.2698477859076425,
"formula_full": "U2 Fe12 P7",
"formula_reduced": "U2Fe12P7",
"formula_anonymous": "A2B7C12",
"energy": -176.41014026,
"energy_per_atom": -8.40048286952381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.41014026,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0537938,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.149000Z",
"spacegroup": 174
}
]
}