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=id&page=11467",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=id&page=11465",
"results": [
{
"id": "mp-803131",
"created_at": "2022-09-04T14:44:01.949185Z",
"structure_string": "Li8 Cr2 Fe6 O16\n1.0\n5.196032 0.000000 0.000000\n-1.725957 5.714323 0.000000\n-0.860204 -3.368771 10.178649\nLi Cr Fe O\n8 2 6 16\ndirect\n0.999146 0.749891 0.499838 Li\n0.000228 0.376286 0.249590 Li\n0.002941 0.126450 0.749804 Li\n0.000000 0.500000 0.000000 Li\n0.000854 0.250109 0.500162 Li\n0.997059 0.873550 0.250196 Li\n0.999772 0.623714 0.750410 Li\n0.000000 0.000000 0.000000 Li\n0.501186 0.310394 0.876206 Cr\n0.498814 0.689606 0.123794 Cr\n0.498989 0.064017 0.374089 Fe\n0.500000 0.436539 0.625754 Fe\n0.501106 0.811094 0.875621 Fe\n0.500000 0.563461 0.374246 Fe\n0.498894 0.188906 0.124379 Fe\n0.501011 0.935983 0.625911 Fe\n0.273453 0.909885 0.939654 O\n0.727238 0.215445 0.811777 O\n0.270658 0.659871 0.438398 O\n0.728852 0.967530 0.310149 O\n0.726315 0.592423 0.060844 O\n0.270410 0.287898 0.187391 O\n0.271148 0.032470 0.689851 O\n0.729342 0.340129 0.561602 O\n0.273685 0.407577 0.939156 O\n0.729590 0.712102 0.812609 O\n0.271363 0.158479 0.439534 O\n0.725981 0.468998 0.308572 O\n0.272762 0.784555 0.188223 O\n0.274019 0.531002 0.691428 O\n0.726547 0.090115 0.060346 O\n0.728637 0.841521 0.560466 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.124009832711822,
"density_atomic": 0.10588226859813735,
"volume": 302.22246296452073,
"volume_molar": 5.687581915019471,
"formula_full": "Li8 Cr2 Fe6 O16",
"formula_reduced": "Li4CrFe3O8",
"formula_anonymous": "AB3C4D8",
"energy": -194.80949414,
"energy_per_atom": -6.087796691875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.28349414,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.4823655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.317000Z",
"spacegroup": 2
},
{
"id": "mp-803159",
"created_at": "2022-09-04T14:47:26.957454Z",
"structure_string": "Li4 Mn2 V2 P6 O24\n1.0\n8.223876 0.000000 0.000000\n-3.989223 7.410670 0.000000\n-0.045852 -4.696145 7.541551\nLi Mn V P O\n4 2 2 6 24\ndirect\n0.915295 0.873507 0.858807 Li\n0.671763 0.199896 0.867818 Li\n0.328237 0.800104 0.132182 Li\n0.084705 0.126493 0.141193 Li\n0.649333 0.405582 0.948748 Mn\n0.350667 0.594418 0.051252 Mn\n0.144405 0.410669 0.436445 V\n0.855595 0.589331 0.563555 V\n0.246757 0.285789 0.745181 P\n0.961510 0.700693 0.753928 P\n0.534838 0.997525 0.751381 P\n0.465162 0.002475 0.248619 P\n0.038490 0.299307 0.246072 P\n0.753243 0.714211 0.254819 P\n0.205262 0.930432 0.908610 O\n0.097452 0.405879 0.711873 O\n0.454251 0.364311 0.794785 O\n0.818450 0.704138 0.791138 O\n0.142314 0.532866 0.912476 O\n0.512820 0.899066 0.891934 O\n0.194655 0.409435 0.578731 O\n0.859405 0.530995 0.725320 O\n0.008428 0.028420 0.583901 O\n0.512549 0.738943 0.802293 O\n0.737693 0.157579 0.730335 O\n0.381457 0.232603 0.572387 O\n0.618543 0.767397 0.427613 O\n0.262307 0.842421 0.269665 O\n0.487451 0.261057 0.197707 O\n0.991572 0.971580 0.416099 O\n0.140595 0.469005 0.274680 O\n0.805345 0.590565 0.421269 O\n0.487180 0.100934 0.108066 O\n0.857686 0.467134 0.087524 O\n0.181550 0.295862 0.208862 O\n0.545749 0.635689 0.205215 O\n0.902548 0.594121 0.288127 O\n0.794738 0.069568 0.091390 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.924094780654372,
"density_atomic": 0.08267779708350656,
"volume": 459.61553573590123,
"volume_molar": 7.283866978116862,
"formula_full": "Li4 Mn2 V2 P6 O24",
"formula_reduced": "Li2MnV(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -89.30032449999999,
"energy_per_atom": -2.350008539473684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.7003245,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9998717,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.954000Z",
"spacegroup": 2
},
{
"id": "mp-8033",
"created_at": "2022-09-04T14:48:30.036219Z",
"structure_string": "Pu2 F6\n1.0\n2.070228 -3.585739 0.000000\n2.070228 3.585739 0.000000\n0.000000 0.000000 7.212300\nPu F\n2 6\ndirect\n0.666667 0.333333 0.750000 Pu\n0.333333 0.666667 0.250000 Pu\n0.666667 0.333333 0.422212 F\n0.666667 0.333333 0.077788 F\n0.000000 0.000000 0.250000 F\n0.000000 0.000000 0.750000 F\n0.333333 0.666667 0.922212 F\n0.333333 0.666667 0.577788 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pu",
"F"
],
"chemical_system": "F-Pu",
"density": 9.335509927139823,
"density_atomic": 0.07471182673206464,
"volume": 107.0780939233357,
"volume_molar": 8.060491923985353,
"formula_full": "Pu2 F6",
"formula_reduced": "PuF3",
"formula_anonymous": "AB3",
"energy": -71.83707698,
"energy_per_atom": -8.9796346225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.06507698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0005119,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:51.643000Z",
"spacegroup": 194
},
{
"id": "mp-803450",
"created_at": "2022-09-04T14:43:37.167290Z",
"structure_string": "V4 Cr4 O12\n1.0\n5.126993 0.000000 0.000000\n-2.557955 -4.867890 0.000000\n0.003393 2.655871 -8.418936\nV Cr O\n4 4 12\ndirect\n0.780111 0.704838 0.924211 V\n0.476793 0.297640 0.825310 V\n0.973127 0.298823 0.324386 V\n0.721830 0.295768 0.575435 V\n0.271984 0.697848 0.424983 Cr\n0.023748 0.698134 0.674731 Cr\n0.525039 0.700195 0.174932 Cr\n0.228045 0.303489 0.075119 Cr\n0.523896 0.195960 0.276782 O\n0.024725 0.197932 0.776925 O\n0.571097 0.501490 0.624966 O\n0.932776 0.501654 0.874646 O\n0.477468 0.200406 0.026536 O\n0.974188 0.196168 0.527533 O\n0.024778 0.802115 0.472950 O\n0.525460 0.800608 0.975213 O\n0.076027 0.502931 0.123956 O\n0.426289 0.500416 0.374478 O\n0.974000 0.803797 0.223714 O\n0.468622 0.799788 0.723194 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"V",
"Cr",
"O"
],
"chemical_system": "Cr-O-V",
"density": 4.771343255848526,
"density_atomic": 0.09518517379881469,
"volume": 210.11675665237954,
"volume_molar": 6.326763422976479,
"formula_full": "V4 Cr4 O12",
"formula_reduced": "VCrO3",
"formula_anonymous": "ABC3",
"energy": -128.95483691,
"energy_per_atom": -6.4477418455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.91483691,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.5086943,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.483000Z",
"spacegroup": 1
},
{
"id": "mp-803453",
"created_at": "2022-09-04T14:42:57.056179Z",
"structure_string": "V12 P8 O32\n1.0\n8.790280 0.000000 0.000000\n-3.724051 8.576128 0.000000\n-0.410169 -4.936141 8.350702\nV P O\n12 8 32\ndirect\n0.001529 0.199019 0.534625 V\n0.069839 0.555202 0.892298 V\n0.114519 0.864285 0.162243 V\n0.403122 0.153489 0.323616 V\n0.518856 0.241535 0.825682 V\n0.398337 0.000741 0.737581 V\n0.601663 0.999259 0.262419 V\n0.481144 0.758465 0.174318 V\n0.596878 0.846511 0.676384 V\n0.885481 0.135715 0.837757 V\n0.930161 0.444798 0.107702 V\n0.998471 0.800981 0.465375 V\n0.175651 0.821093 0.931902 P\n0.274777 0.663295 0.449914 P\n0.236260 0.268218 0.397852 P\n0.316583 0.363368 0.903761 P\n0.683417 0.636632 0.096239 P\n0.763740 0.731782 0.602148 P\n0.725223 0.336705 0.550086 P\n0.824349 0.178907 0.068098 P\n0.072176 0.190593 0.346232 O\n0.005250 0.862618 0.915967 O\n0.226535 0.793707 0.457658 O\n0.190162 0.496860 0.079938 O\n0.161323 0.938291 0.784155 O\n0.326051 0.952007 0.950730 O\n0.110171 0.593125 0.393850 O\n0.131658 0.248297 0.897971 O\n0.386401 0.400339 0.612503 O\n0.221507 0.151979 0.535135 O\n0.369025 0.907179 0.313520 O\n0.308554 0.569210 0.875505 O\n0.600495 0.848875 0.547422 O\n0.595693 0.496479 0.214272 O\n0.249057 0.587805 0.248481 O\n0.579113 0.902397 0.919044 O\n0.420887 0.097603 0.080956 O\n0.750943 0.412195 0.751519 O\n0.404307 0.503521 0.785728 O\n0.399505 0.151125 0.452578 O\n0.691446 0.430790 0.124495 O\n0.630975 0.092821 0.686480 O\n0.778493 0.848021 0.464865 O\n0.613599 0.599661 0.387497 O\n0.868342 0.751703 0.102029 O\n0.889829 0.406875 0.606150 O\n0.673949 0.047993 0.049270 O\n0.838677 0.061709 0.215845 O\n0.809838 0.503140 0.920062 O\n0.773465 0.206293 0.542342 O\n0.994750 0.137382 0.084033 O\n0.927824 0.809407 0.653768 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"V",
"P",
"O"
],
"chemical_system": "O-P-V",
"density": 3.6165246269507265,
"density_atomic": 0.08260120718233917,
"volume": 629.5307511089019,
"volume_molar": 7.290620761396795,
"formula_full": "V12 P8 O32",
"formula_reduced": "V3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -252.83391688,
"energy_per_atom": -4.862190709230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.43391688,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.224136,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.078000Z",
"spacegroup": 2
},
{
"id": "mp-803475",
"created_at": "2022-09-04T14:42:43.103438Z",
"structure_string": "Ti2 Mn18 O40\n1.0\n5.807202 0.000000 0.000000\n-2.899944 -5.049248 0.000000\n0.017183 3.307906 -23.817761\nTi Mn O\n2 18 40\ndirect\n0.120065 0.496280 0.875430 Ti\n0.123760 0.500728 0.374964 Ti\n0.323207 0.699569 0.975433 Mn\n0.121770 0.997616 0.874920 Mn\n0.725270 0.600529 0.674515 Mn\n0.621124 0.996546 0.874920 Mn\n0.921912 0.297299 0.774644 Mn\n0.724044 0.099612 0.674818 Mn\n0.224651 0.598543 0.674798 Mn\n0.824220 0.202424 0.475466 Mn\n0.323977 0.702098 0.475559 Mn\n0.525142 0.902290 0.575084 Mn\n0.923824 0.801031 0.274351 Mn\n0.423128 0.800017 0.274288 Mn\n0.523321 0.399042 0.075295 Mn\n0.324303 0.202025 0.475714 Mn\n0.522671 0.898870 0.075147 Mn\n0.922703 0.300536 0.274324 Mn\n0.722996 0.098428 0.174841 Mn\n0.022969 0.398803 0.075258 Mn\n0.009196 0.623793 0.923227 O\n0.455933 0.623153 0.923126 O\n0.053038 0.661847 0.721892 O\n0.451058 0.062745 0.921792 O\n0.276873 0.890847 0.833387 O\n0.965508 0.102279 0.916658 O\n0.837147 0.977497 0.627720 O\n0.234261 0.370912 0.827124 O\n0.786608 0.370725 0.827064 O\n0.611475 0.223630 0.721439 O\n0.052613 0.221694 0.721710 O\n0.654163 0.826369 0.522231 O\n0.653503 0.266876 0.522384 O\n0.477115 0.090466 0.434466 O\n0.878313 0.487839 0.633578 O\n0.792525 0.932529 0.827980 O\n0.396825 0.536937 0.627516 O\n0.571719 0.711154 0.715742 O\n0.170554 0.314008 0.516576 O\n0.440047 0.579080 0.429263 O\n0.394081 0.975807 0.628092 O\n0.593350 0.175779 0.227377 O\n0.993103 0.579664 0.429116 O\n0.212989 0.826211 0.522646 O\n0.807451 0.424030 0.320819 O\n0.076347 0.688459 0.233346 O\n0.254964 0.871001 0.320449 O\n0.369753 0.510973 0.116299 O\n0.993429 0.131866 0.429298 O\n0.769923 0.912489 0.315429 O\n0.594648 0.735041 0.227584 O\n0.194583 0.335470 0.028205 O\n0.034825 0.176584 0.227401 O\n0.634883 0.775622 0.028243 O\n0.193257 0.775610 0.028370 O\n0.410940 0.022554 0.122216 O\n0.254146 0.422854 0.320703 O\n0.852694 0.022011 0.121972 O\n0.851998 0.462920 0.122232 O\n0.676286 0.287229 0.034223 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-O-Ti",
"density": 4.100545206743167,
"density_atomic": 0.08591256436502111,
"volume": 698.3844614982615,
"volume_molar": 7.009615886232219,
"formula_full": "Ti2 Mn18 O40",
"formula_reduced": "TiMn9O20",
"formula_anonymous": "AB9C20",
"energy": -431.73519676,
"energy_per_atom": -7.195586612666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.23119676,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.9908944,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.929000Z",
"spacegroup": 2
},
{
"id": "mp-803497",
"created_at": "2022-09-04T14:41:57.909063Z",
"structure_string": "Li8 Cr2 Fe6 O16\n1.0\n5.185410 0.000000 0.000000\n-1.714507 5.710830 0.000000\n-0.853424 -3.367631 10.176197\nLi Cr Fe O\n8 2 6 16\ndirect\n0.001417 0.437934 0.125273 Li\n0.999753 0.063962 0.874259 Li\n0.998293 0.812112 0.374491 Li\n0.001707 0.187888 0.625509 Li\n0.000247 0.936038 0.125741 Li\n0.998583 0.562066 0.874727 Li\n0.999957 0.314419 0.374203 Li\n0.000043 0.685581 0.625797 Li\n0.500229 0.624857 0.250162 Cr\n0.499771 0.375143 0.749838 Cr\n0.499819 0.750037 0.000019 Fe\n0.499920 0.125235 0.249822 Fe\n0.500000 0.500000 0.500000 Fe\n0.500181 0.249963 0.999981 Fe\n0.500080 0.874765 0.750178 Fe\n0.500000 0.000000 0.500000 Fe\n0.271504 0.595016 0.565243 O\n0.729496 0.903602 0.435785 O\n0.269212 0.346914 0.063450 O\n0.730788 0.653086 0.936550 O\n0.727758 0.278798 0.686104 O\n0.271271 0.973879 0.813737 O\n0.272242 0.721202 0.313896 O\n0.728729 0.026121 0.186263 O\n0.270504 0.096398 0.564215 O\n0.728496 0.404984 0.434757 O\n0.272555 0.844535 0.065891 O\n0.727445 0.155465 0.934109 O\n0.272324 0.470519 0.814005 O\n0.271281 0.223404 0.313711 O\n0.728719 0.776596 0.686289 O\n0.727676 0.529481 0.185995 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.135981558113926,
"density_atomic": 0.10618963775971259,
"volume": 301.3476707813059,
"volume_molar": 5.671119034822385,
"formula_full": "Li8 Cr2 Fe6 O16",
"formula_reduced": "Li4CrFe3O8",
"formula_anonymous": "AB3C4D8",
"energy": -195.16327848,
"energy_per_atom": -6.0988524525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.63727848,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.3683899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.361000Z",
"spacegroup": 2
},
{
"id": "mp-8035",
"created_at": "2022-09-04T14:48:00.895238Z",
"structure_string": "B12 C3\n1.0\n5.855836 -3.409012 0.000000\n5.855836 3.409012 0.000000\n3.871258 0.000000 5.561074\nB C\n12 3\ndirect\n0.871924 0.500081 0.500081 B\n0.500081 0.500081 0.871924 B\n0.500081 0.871924 0.500081 B\n0.499919 0.128076 0.499919 B\n0.128076 0.499919 0.499919 B\n0.499919 0.499919 0.128076 B\n0.103877 0.346437 0.346437 B\n0.346437 0.346437 0.103877 B\n0.346437 0.103877 0.346437 B\n0.653563 0.896123 0.653563 B\n0.896123 0.653563 0.653563 B\n0.653563 0.653563 0.896123 B\n0.416353 0.416353 0.416353 C\n0.583647 0.583647 0.583647 C\n0.500000 0.500000 0.500000 C\n",
"nsites": 15,
"nelements": 2,
"elements": [
"B",
"C"
],
"chemical_system": "B-C",
"density": 1.2397481599893632,
"density_atomic": 0.0675593020049608,
"volume": 222.0271606550726,
"volume_molar": 8.913858760053206,
"formula_full": "B12 C3",
"formula_reduced": "B4C",
"formula_anonymous": "AB4",
"energy": -93.55453921,
"energy_per_atom": -6.236969280666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.55453921,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.485000Z",
"spacegroup": 166
},
{
"id": "mp-803565",
"created_at": "2022-09-04T14:42:16.965340Z",
"structure_string": "Li6 Cr6 Ga2 O16\n1.0\n5.182338 0.000000 0.000000\n-1.745410 5.656330 0.000000\n-0.870792 -3.293607 10.072131\nLi Cr Ga O\n6 6 2 16\ndirect\n0.992966 0.485248 0.001237 Li\n0.509706 0.127960 0.746836 Li\n0.994081 0.245388 0.501816 Li\n0.504415 0.378912 0.249098 Li\n0.993617 0.007363 0.003196 Li\n0.995961 0.749552 0.501221 Li\n0.742046 0.809199 0.874380 Cr\n0.749019 0.316365 0.872773 Cr\n0.751651 0.563569 0.374320 Cr\n0.259690 0.690768 0.125466 Cr\n0.262092 0.441864 0.625856 Cr\n0.740110 0.060359 0.372718 Cr\n0.246725 0.935223 0.625750 Ga\n0.248892 0.177116 0.129058 Ga\n0.400055 0.905413 0.938137 O\n0.397699 0.412609 0.943027 O\n0.905929 0.042813 0.690353 O\n0.913152 0.782801 0.187292 O\n0.916725 0.537280 0.685407 O\n0.392901 0.158254 0.438611 O\n0.901924 0.286795 0.192535 O\n0.406682 0.665269 0.440984 O\n0.607599 0.338770 0.560859 O\n0.082794 0.721112 0.813528 O\n0.077230 0.190388 0.816152 O\n0.078891 0.440656 0.316149 O\n0.617603 0.862293 0.548585 O\n0.611113 0.595132 0.056913 O\n0.086445 0.970436 0.313475 O\n0.612498 0.101369 0.054150 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Ga",
"O"
],
"chemical_system": "Cr-Ga-Li-O",
"density": 4.212920698869706,
"density_atomic": 0.10161069342232809,
"volume": 295.2445160009877,
"volume_molar": 5.9266801132534,
"formula_full": "Li6 Cr6 Ga2 O16",
"formula_reduced": "Li3Cr3GaO8",
"formula_anonymous": "AB3C3D8",
"energy": -125.42525979,
"energy_per_atom": -4.180841993,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.85525979,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.7346626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.233000Z",
"spacegroup": 1
},
{
"id": "mp-803574",
"created_at": "2022-09-04T14:45:30.384937Z",
"structure_string": "Li8 Al2 Cr6 O16\n1.0\n5.109276 0.000000 0.000000\n-1.682463 5.619655 0.000000\n-0.843457 -3.307767 10.004635\nLi Al Cr O\n8 2 6 16\ndirect\n0.999994 0.749585 0.000213 Li\n0.999696 0.377210 0.748937 Li\n0.000602 0.124141 0.251153 Li\n0.000000 0.500000 0.500000 Li\n0.000006 0.250415 0.999787 Li\n0.999398 0.875859 0.748847 Li\n0.000304 0.622790 0.251063 Li\n0.000000 0.000000 0.500000 Li\n0.500246 0.308686 0.376801 Al\n0.499754 0.691314 0.623199 Al\n0.499884 0.066921 0.872868 Cr\n0.499819 0.436435 0.126406 Cr\n0.499676 0.811210 0.376735 Cr\n0.500181 0.563565 0.873594 Cr\n0.500324 0.188790 0.623265 Cr\n0.500116 0.933079 0.127132 Cr\n0.283044 0.914459 0.443296 O\n0.720252 0.218486 0.313861 O\n0.272893 0.660191 0.938917 O\n0.727365 0.967341 0.809502 O\n0.720147 0.594387 0.563263 O\n0.278096 0.301172 0.684814 O\n0.272635 0.032659 0.190498 O\n0.727107 0.339809 0.061083 O\n0.279853 0.405613 0.436737 O\n0.721904 0.698828 0.315186 O\n0.272821 0.158081 0.939939 O\n0.721535 0.477649 0.802291 O\n0.279748 0.781514 0.686139 O\n0.278465 0.522351 0.197709 O\n0.716956 0.085541 0.556704 O\n0.727179 0.841919 0.060061 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Al",
"Cr",
"O"
],
"chemical_system": "Al-Cr-Li-O",
"density": 3.916167471838582,
"density_atomic": 0.11139859451445476,
"volume": 287.2567660254257,
"volume_molar": 5.405939622710936,
"formula_full": "Li8 Al2 Cr6 O16",
"formula_reduced": "Li4AlCr3O8",
"formula_anonymous": "AB3C4D8",
"energy": -195.65040304,
"energy_per_atom": -6.114075095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.66440304,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9491155,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.430000Z",
"spacegroup": 2
},
{
"id": "mp-803628",
"created_at": "2022-09-04T14:42:24.027545Z",
"structure_string": "Li8 Ti2 Co6 O16\n1.0\n-0.019681 3.047274 -5.082862\n3.469212 4.089033 2.563846\n6.838495 -4.095114 -2.525992\nLi Ti Co O\n8 2 6 16\ndirect\n0.500000 0.500000 0.000001 Li\n0.000003 0.999999 0.500000 Li\n0.249861 0.250323 0.248617 Li\n0.750144 0.749681 0.751379 Li\n0.252821 0.752745 0.749386 Li\n0.747180 0.247255 0.250613 Li\n0.000004 0.499998 0.000003 Li\n0.500002 0.000000 0.499997 Li\n0.000023 0.000034 0.999982 Ti\n0.499968 0.499960 0.500029 Ti\n0.252400 0.750743 0.249674 Co\n0.747596 0.249253 0.750327 Co\n0.499998 0.000016 0.000011 Co\n0.247254 0.251062 0.748744 Co\n0.752745 0.748940 0.251252 Co\n0.000021 0.499990 0.500002 Co\n0.017582 0.519645 0.265299 O\n0.508234 0.021419 0.768013 O\n0.491781 0.978574 0.231980 O\n0.982392 0.480375 0.734701 O\n0.254273 0.774916 0.999915 O\n0.736868 0.263301 0.501497 O\n0.263134 0.736696 0.498475 O\n0.745724 0.225079 0.000103 O\n0.254941 0.266597 0.500725 O\n0.769553 0.758204 0.003538 O\n0.496841 0.504194 0.263090 O\n0.993185 0.005016 0.762827 O\n0.230442 0.241785 0.996477 O\n0.745058 0.733410 0.499258 O\n0.006802 0.994995 0.237179 O\n0.503168 0.495794 0.736906 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-Li-O-Ti",
"density": 4.2904944987815234,
"density_atomic": 0.10866965523105973,
"volume": 294.4704290444259,
"volume_molar": 5.5416949167597656,
"formula_full": "Li8 Ti2 Co6 O16",
"formula_reduced": "Li4TiCo3O8",
"formula_anonymous": "AB3C4D8",
"energy": -219.22442402,
"energy_per_atom": -6.850763250625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.40442402,
"band_gap": 0.0263999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001974,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.356000Z",
"spacegroup": 2
},
{
"id": "mp-803661",
"created_at": "2022-09-04T14:48:27.504819Z",
"structure_string": "Li5 Co3 Sn2 O10\n1.0\n5.266387 0.000000 0.000000\n-0.987221 5.179914 0.000000\n-1.650377 -2.807742 7.327460\nLi Co Sn O\n5 3 2 10\ndirect\n0.419583 0.112960 0.401140 Li\n0.823134 0.698459 0.797068 Li\n0.500000 0.500000 0.500000 Li\n0.176866 0.301541 0.202932 Li\n0.580417 0.887040 0.598860 Li\n0.000000 0.500000 0.000000 Co\n0.904447 0.100165 0.899225 Co\n0.095553 0.899835 0.100775 Co\n0.710125 0.309837 0.698626 Sn\n0.289875 0.690163 0.301374 Sn\n0.356408 0.386256 0.851414 O\n0.422770 0.795308 0.950653 O\n0.050099 0.222512 0.546195 O\n0.769467 0.039625 0.222983 O\n0.136484 0.568371 0.661079 O\n0.863516 0.431629 0.338921 O\n0.230533 0.960375 0.777017 O\n0.949901 0.777488 0.453805 O\n0.577230 0.204692 0.049347 O\n0.643592 0.613744 0.148586 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Co",
"Sn",
"O"
],
"chemical_system": "Co-Li-O-Sn",
"density": 5.058474338799019,
"density_atomic": 0.10005555836211809,
"volume": 199.88894497611614,
"volume_molar": 6.018796815070331,
"formula_full": "Li5 Co3 Sn2 O10",
"formula_reduced": "Li5Co3(SnO5)2",
"formula_anonymous": "A2B3C5D10",
"energy": -68.45062023,
"energy_per_atom": -3.4225310115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.66662023,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.242598,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:15.480000Z",
"spacegroup": 2
}
]
}