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=created_at&page=1729",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=1727",
"results": [
{
"id": "mp-734071",
"created_at": "2022-09-04T14:40:16.335181Z",
"structure_string": "Li4 Cr4 H8 O18\n1.0\n3.882451 6.817040 0.000000\n-3.882451 6.817040 0.000000\n0.000000 0.439681 8.944787\nLi Cr H O\n4 4 8 18\ndirect\n0.673518 0.557576 0.016898 Li\n0.557576 0.673518 0.516898 Li\n0.536490 0.360442 0.267758 Li\n0.360442 0.536490 0.767758 Li\n0.296482 0.968048 0.117068 Cr\n0.968048 0.296482 0.617068 Cr\n0.183389 0.682003 0.300692 Cr\n0.682003 0.183389 0.800692 Cr\n0.811933 0.390408 0.293167 H\n0.390408 0.811933 0.793167 H\n0.905407 0.273414 0.144870 H\n0.273414 0.905407 0.644870 H\n0.758116 0.838311 0.471980 H\n0.838311 0.758116 0.971980 H\n0.005135 0.550702 0.044236 H\n0.550702 0.005135 0.544236 H\n0.127774 0.915453 0.225632 O\n0.915453 0.127774 0.725632 O\n0.413406 0.797302 0.987711 O\n0.797302 0.413406 0.487711 O\n0.155674 0.188146 0.044244 O\n0.188146 0.155674 0.544244 O\n0.457698 0.964120 0.225410 O\n0.964120 0.457698 0.725410 O\n0.382336 0.592314 0.406364 O\n0.592314 0.382336 0.906364 O\n0.992963 0.704191 0.394198 O\n0.704191 0.992963 0.894198 O\n0.252604 0.521688 0.166108 O\n0.521688 0.252604 0.666108 O\n0.776659 0.359063 0.196186 O\n0.359063 0.776659 0.696186 O\n0.865874 0.631361 0.020477 O\n0.631361 0.865874 0.520477 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Cr",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O",
"density": 1.8650759443610923,
"density_atomic": 0.07180870464189167,
"volume": 473.4802022896417,
"volume_molar": 8.386365956651462,
"formula_full": "Li4 Cr4 H8 O18",
"formula_reduced": "Li2Cr2H4O9",
"formula_anonymous": "A2B2C4D9",
"energy": -217.29999391,
"energy_per_atom": -6.391176291470589,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.93799391,
"band_gap": 2.6469,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.64e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.290000Z",
"spacegroup": 9
},
{
"id": "mp-645124",
"created_at": "2022-09-04T14:40:16.348352Z",
"structure_string": "Zn4 W4 O16\n1.0\n3.613791 -6.788178 0.000000\n3.613791 6.788178 0.000000\n0.000000 0.000000 5.319422\nZn W O\n4 4 16\ndirect\n0.422892 0.077108 0.750000 Zn\n0.922892 0.577108 0.750000 Zn\n0.077108 0.422892 0.250000 Zn\n0.577108 0.922892 0.250000 Zn\n0.407502 0.592498 0.804130 W\n0.907502 0.092498 0.695870 W\n0.092498 0.907502 0.304130 W\n0.592498 0.407502 0.195870 W\n0.089665 0.410335 0.750000 O\n0.808544 0.191456 0.440857 O\n0.405519 0.594481 0.457597 O\n0.161774 0.161774 0.500000 O\n0.094481 0.905519 0.957597 O\n0.308544 0.691456 0.059143 O\n0.589665 0.910335 0.750000 O\n0.191456 0.808544 0.559143 O\n0.661774 0.661774 0.000000 O\n0.838226 0.838226 0.500000 O\n0.338226 0.338226 0.000000 O\n0.594481 0.405519 0.542403 O\n0.691456 0.308544 0.940857 O\n0.905519 0.094481 0.042403 O\n0.410335 0.089665 0.250000 O\n0.910335 0.589665 0.250000 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Zn",
"W",
"O"
],
"chemical_system": "O-W-Zn",
"density": 7.9723206888875735,
"density_atomic": 0.09196033550997683,
"volume": 260.9820839267841,
"volume_molar": 6.548628521855114,
"formula_full": "Zn4 W4 O16",
"formula_reduced": "ZnWO4",
"formula_anonymous": "ABC4",
"energy": -176.856553,
"energy_per_atom": -7.369023041666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.112553,
"band_gap": 2.1359,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.101000Z",
"spacegroup": 64
},
{
"id": "mp-625359",
"created_at": "2022-09-04T14:40:16.352781Z",
"structure_string": "Nd2 H2 O4\n1.0\n3.852629 0.000000 0.000000\n0.000000 4.357182 0.000000\n0.000000 1.785233 6.034805\nNd H O\n2 2 4\ndirect\n0.238291 0.329541 0.307463 Nd\n0.738291 0.670459 0.692537 Nd\n0.604709 0.044590 0.028317 H\n0.104709 0.955410 0.971683 H\n0.740279 0.243253 0.532732 O\n0.240279 0.756747 0.467268 O\n0.737333 0.231323 0.045006 O\n0.237333 0.768677 0.954994 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Nd",
"H",
"O"
],
"chemical_system": "H-Nd-O",
"density": 5.8108025443014055,
"density_atomic": 0.07897031225709633,
"volume": 101.30389220135208,
"volume_molar": 7.6258287296551055,
"formula_full": "Nd2 H2 O4",
"formula_reduced": "NdHO2",
"formula_anonymous": "ABC2",
"energy": -59.23369298,
"energy_per_atom": -7.4042116225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.48569298,
"band_gap": 4.1593,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.158000Z",
"spacegroup": 4
},
{
"id": "mp-1245061",
"created_at": "2022-09-04T14:40:16.356244Z",
"structure_string": "V30 O75\n1.0\n11.611821 0.094375 -0.207041\n0.070898 12.512494 -0.239486\n-0.217522 -0.267868 12.588854\nV O\n30 75\ndirect\n0.188352 0.760106 0.221360 V\n0.909612 0.816888 0.696392 V\n0.095938 0.056628 0.992097 V\n0.796646 0.042453 0.329374 V\n0.867762 0.900123 0.902061 V\n0.179647 0.883588 0.862749 V\n0.029200 0.632000 0.840391 V\n0.468328 0.860488 0.419677 V\n0.799537 0.570562 0.659592 V\n0.963659 0.604366 0.205459 V\n0.596917 0.113843 0.413562 V\n0.293357 0.959434 0.624193 V\n0.394864 0.840896 0.043302 V\n0.611900 0.172396 0.940580 V\n0.992661 0.653825 0.492669 V\n0.000378 0.181521 0.365918 V\n0.018271 0.925479 0.483649 V\n0.296202 0.070329 0.183244 V\n0.486374 0.569289 0.591916 V\n0.646950 0.361458 0.766374 V\n0.301335 0.512909 0.796853 V\n0.536996 0.925152 0.809892 V\n0.550061 0.303007 0.532015 V\n0.778166 0.239364 0.164730 V\n0.642819 0.730282 0.769972 V\n0.172471 0.523075 0.353411 V\n0.698671 0.499858 0.200658 V\n0.628580 0.761119 0.989097 V\n0.436924 0.554515 0.056725 V\n0.362890 0.285054 0.050642 V\n0.067181 0.423470 0.289563 O\n0.148544 0.873360 0.274345 O\n0.834313 0.551827 0.148942 O\n0.010685 0.596239 0.960451 O\n0.862699 0.573586 0.537396 O\n0.505239 0.770793 0.808969 O\n0.300436 0.052008 0.308491 O\n0.004226 0.721677 0.626813 O\n0.676000 0.553716 0.316188 O\n0.040944 0.925024 0.934624 O\n0.935641 0.767754 0.835259 O\n0.382044 0.964285 0.117758 O\n0.341403 0.579538 0.144186 O\n0.436464 0.402274 0.073866 O\n0.603685 0.050851 0.867786 O\n0.558754 0.282700 0.672188 O\n0.392553 0.812434 0.312576 O\n0.715498 0.834428 0.884529 O\n0.589802 0.538978 0.109805 O\n0.044745 0.709417 0.159991 O\n0.250082 0.267398 0.946893 O\n0.150755 0.065398 0.130487 O\n0.963418 0.034888 0.400360 O\n0.110608 0.563315 0.483279 O\n0.083722 0.499516 0.208210 O\n0.276867 0.780059 0.108642 O\n0.305221 0.385085 0.777518 O\n0.874699 0.166784 0.259948 O\n0.782146 0.731201 0.683551 O\n0.154209 0.553396 0.791674 O\n0.561130 0.448913 0.821171 O\n0.324940 0.851122 0.922088 O\n0.484769 0.708768 0.039028 O\n0.291316 0.459521 0.373558 O\n0.002900 0.792191 0.435777 O\n0.672764 0.252152 0.479575 O\n0.312639 0.084004 0.604934 O\n0.681975 0.167583 0.066831 O\n0.703216 0.354811 0.218284 O\n0.620109 0.616817 0.667715 O\n0.666248 0.650542 0.882468 O\n0.748860 0.430510 0.696917 O\n0.870513 0.292914 0.091907 O\n0.965408 0.269466 0.458882 O\n0.842449 0.985679 0.000650 O\n0.592874 0.799532 0.432995 O\n0.796634 0.926994 0.266997 O\n0.212752 0.327562 0.040195 O\n0.935760 0.924337 0.593918 O\n0.142155 0.751744 0.858895 O\n0.445548 0.654894 0.505976 O\n0.463092 0.211491 0.469314 O\n0.156531 0.945494 0.528145 O\n0.380589 0.876984 0.546340 O\n0.207974 0.658576 0.315272 O\n0.473209 0.215363 0.957500 O\n0.861969 0.954555 0.780149 O\n0.943432 0.618807 0.335975 O\n0.733842 0.038081 0.454864 O\n0.368340 0.195566 0.157564 O\n0.537254 0.887043 0.983982 O\n0.665060 0.118691 0.283390 O\n0.376345 0.567799 0.685618 O\n0.129125 0.205937 0.325367 O\n0.688646 0.264327 0.868534 O\n0.025006 0.160668 0.953675 O\n0.217239 0.030408 0.917991 O\n0.506624 0.003797 0.405515 O\n0.411912 0.963722 0.750177 O\n0.517985 0.445348 0.521726 O\n0.623116 0.885415 0.708854 O\n0.716908 0.760937 0.090218 O\n0.915056 0.565757 0.762482 O\n0.365776 0.549465 0.926490 O\n0.186506 0.911801 0.731270 O\n",
"nsites": 105,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 2.4786978201161034,
"density_atomic": 0.0574496757509455,
"volume": 1827.6865557117078,
"volume_molar": 10.482462574909988,
"formula_full": "V30 O75",
"formula_reduced": "V2O5",
"formula_anonymous": "A2B5",
"energy": -828.4237870200001,
"energy_per_atom": -7.889750352571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -765.34878702,
"band_gap": 0.6595,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.773000Z",
"spacegroup": 1
},
{
"id": "mp-680424",
"created_at": "2022-09-04T14:40:16.359011Z",
"structure_string": "Al8 P8 O32\n1.0\n8.606172 0.000000 0.000000\n-0.553520 9.108520 0.000000\n-3.458785 -1.380335 8.756319\nAl P O\n8 8 32\ndirect\n0.425767 0.616768 0.553674 Al\n0.574233 0.383232 0.446326 Al\n0.004525 0.105526 0.902466 Al\n0.995475 0.894474 0.097534 Al\n0.824797 0.170277 0.135983 Al\n0.175203 0.829723 0.864017 Al\n0.204975 0.349286 0.540387 Al\n0.795025 0.650714 0.459613 Al\n0.226293 0.779521 0.274154 P\n0.252966 0.087572 0.745882 P\n0.121023 0.558874 0.701496 P\n0.773707 0.220479 0.725846 P\n0.747034 0.912428 0.254118 P\n0.473990 0.942024 0.189068 P\n0.526010 0.057976 0.810932 P\n0.878977 0.441126 0.298504 P\n0.394059 0.401266 0.503359 O\n0.412634 0.817753 0.263891 O\n0.725250 0.316370 0.603618 O\n0.247184 0.558973 0.616307 O\n0.458574 0.086556 0.296534 O\n0.512949 0.235385 0.271444 O\n0.214161 0.642069 0.865434 O\n0.274750 0.683630 0.396382 O\n0.982150 0.096630 0.086132 O\n0.017850 0.903370 0.913868 O\n0.365715 0.924986 0.020408 O\n0.228666 0.168595 0.609621 O\n0.899297 0.287136 0.885892 O\n0.752816 0.441027 0.383693 O\n0.182344 0.921878 0.706798 O\n0.605941 0.598734 0.496641 O\n0.075914 0.391382 0.676019 O\n0.634285 0.075014 0.979592 O\n0.200111 0.162002 0.872886 O\n0.487051 0.764615 0.728556 O\n0.841216 0.071893 0.698595 O\n0.924086 0.608618 0.323981 O\n0.025623 0.345198 0.363601 O\n0.817656 0.078122 0.293202 O\n0.799889 0.837998 0.127114 O\n0.771334 0.831405 0.390379 O\n0.541426 0.913444 0.703466 O\n0.158784 0.928107 0.301405 O\n0.785839 0.357931 0.134566 O\n0.974377 0.654802 0.636399 O\n0.587366 0.182247 0.736109 O\n0.100703 0.712864 0.114108 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 2.360216304097981,
"density_atomic": 0.0699297257005312,
"volume": 686.4033788085542,
"volume_molar": 8.611703677759822,
"formula_full": "Al8 P8 O32",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -344.10674508,
"energy_per_atom": -7.1688905225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.95474508,
"band_gap": 3.543,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.84e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.343000Z",
"spacegroup": 2
},
{
"id": "mp-979972",
"created_at": "2022-09-04T14:40:16.359238Z",
"structure_string": "Sm3 Al3 Cu3\n1.0\n3.564938 -6.174654 0.000000\n3.564938 6.174654 0.000000\n0.000000 0.000000 4.090198\nSm Al Cu\n3 3 3\ndirect\n0.583686 0.000000 0.500000 Sm\n0.000000 0.583686 0.500000 Sm\n0.416314 0.416314 0.500000 Sm\n0.232467 0.000000 0.000000 Al\n0.000000 0.232467 0.000000 Al\n0.767533 0.767533 0.000000 Al\n0.000000 0.000000 0.500000 Cu\n0.333333 0.666667 0.000000 Cu\n0.666667 0.333333 0.000000 Cu\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Sm",
"Al",
"Cu"
],
"chemical_system": "Al-Cu-Sm",
"density": 6.6641651424248805,
"density_atomic": 0.049980842657134886,
"volume": 180.06899286871524,
"volume_molar": 12.048898017409327,
"formula_full": "Sm3 Al3 Cu3",
"formula_reduced": "SmAlCu",
"formula_anonymous": "ABC",
"energy": -41.37761233,
"energy_per_atom": -4.597512481111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.37761233,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023875,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.261000Z",
"spacegroup": 189
},
{
"id": "mp-1516910",
"created_at": "2022-09-04T14:40:16.366240Z",
"structure_string": "Ba4 Ca4 Sm4 Bi4 O24\n1.0\n8.612570 0.000000 0.000000\n0.000000 8.645614 0.000000\n0.000000 0.000000 8.624936\nBa Ca Sm Bi O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Ca\n0.255335 0.251026 0.251561 Sm\n0.744665 0.748974 0.251561 Sm\n0.744665 0.251026 0.748439 Sm\n0.255335 0.748974 0.748439 Sm\n0.743528 0.748513 0.750649 Bi\n0.256472 0.251487 0.750649 Bi\n0.256472 0.748513 0.249351 Bi\n0.743528 0.251487 0.249351 Bi\n0.989246 0.211853 0.276557 O\n0.010754 0.788147 0.276557 O\n0.010754 0.211853 0.723443 O\n0.989246 0.788147 0.723443 O\n0.303023 0.989909 0.201798 O\n0.303023 0.010091 0.798202 O\n0.696977 0.010091 0.201798 O\n0.696977 0.989909 0.798202 O\n0.219654 0.284785 0.992027 O\n0.780346 0.284785 0.007973 O\n0.219654 0.715215 0.007973 O\n0.780346 0.715215 0.992027 O\n0.508672 0.314652 0.206765 O\n0.491328 0.685348 0.206765 O\n0.491328 0.314652 0.793235 O\n0.508672 0.685348 0.793235 O\n0.205866 0.510648 0.309625 O\n0.205866 0.489352 0.690375 O\n0.794134 0.489352 0.309625 O\n0.794134 0.510648 0.690375 O\n0.305825 0.199071 0.511162 O\n0.694175 0.199071 0.488838 O\n0.305825 0.800929 0.488838 O\n0.694175 0.800929 0.511162 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Sm",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-O-Sm",
"density": 6.5441180775296,
"density_atomic": 0.06228385769134101,
"volume": 642.2209779976583,
"volume_molar": 9.668862821316903,
"formula_full": "Ba4 Ca4 Sm4 Bi4 O24",
"formula_reduced": "BaCaSmBiO6",
"formula_anonymous": "ABCDE6",
"energy": -279.47205681,
"energy_per_atom": -6.986801420250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.98405681,
"band_gap": 1.7306,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.684000Z",
"spacegroup": 16
},
{
"id": "mp-1188081",
"created_at": "2022-09-04T14:40:16.368819Z",
"structure_string": "Pu1 Ni1 O3\n1.0\n3.777442 0.000000 0.000000\n0.000000 3.777442 0.000000\n0.000000 0.000000 3.777442\nPu Ni O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Pu",
"Ni",
"O"
],
"chemical_system": "Ni-O-Pu",
"density": 10.803912212138673,
"density_atomic": 0.09276338543989411,
"volume": 53.90057700340984,
"volume_molar": 6.491937235195061,
"formula_full": "Pu1 Ni1 O3",
"formula_reduced": "PuNiO3",
"formula_anonymous": "ABC3",
"energy": -45.69816226,
"energy_per_atom": -9.139632451999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.09616226,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0061753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.386000Z",
"spacegroup": 221
},
{
"id": "mp-1207250",
"created_at": "2022-09-04T14:40:16.369285Z",
"structure_string": "Sr2 Br2 F1\n1.0\n5.861579 0.000000 0.000000\n0.000000 5.861579 0.000000\n0.000000 0.000000 13.813247\nSr Br F\n2 2 1\ndirect\n0.500000 0.500000 0.167196 Sr\n0.500000 0.500000 0.832804 Sr\n0.500000 0.500000 0.635888 Br\n0.500000 0.500000 0.364112 Br\n0.500000 0.500000 0.000000 F\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Br",
"F"
],
"chemical_system": "Br-F-Sr",
"density": 1.2387516936647474,
"density_atomic": 0.010535253290373638,
"volume": 474.5970374123461,
"volume_molar": 57.161803271522686,
"formula_full": "Sr2 Br2 F1",
"formula_reduced": "Sr2Br2F",
"formula_anonymous": "AB2C2",
"energy": -16.84871106,
"energy_per_atom": -3.369742212,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.38671106,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.669000Z",
"spacegroup": 123
},
{
"id": "mp-1186923",
"created_at": "2022-09-04T14:40:16.370217Z",
"structure_string": "Re6 Rh2\n1.0\n2.788722 -4.830208 0.000000\n2.788722 4.830208 0.000000\n0.000000 0.000000 4.395253\nRe Rh\n6 2\ndirect\n0.160601 0.321201 0.250000 Re\n0.678799 0.839399 0.250000 Re\n0.160601 0.839399 0.250000 Re\n0.839399 0.678799 0.750000 Re\n0.321201 0.160601 0.750000 Re\n0.839399 0.160601 0.750000 Re\n0.333333 0.666667 0.750000 Rh\n0.666667 0.333333 0.250000 Rh\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Re",
"Rh"
],
"chemical_system": "Re-Rh",
"density": 18.55416476710658,
"density_atomic": 0.06756239815055752,
"volume": 118.40905916590802,
"volume_molar": 8.913450269453328,
"formula_full": "Re6 Rh2",
"formula_reduced": "Re3Rh",
"formula_anonymous": "AB3",
"energy": -90.60493463,
"energy_per_atom": -11.32561682875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.60493463,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.374000Z",
"spacegroup": 194
},
{
"id": "mp-24149",
"created_at": "2022-09-04T14:40:16.372142Z",
"structure_string": "Li1 Ce2 H1 O3\n1.0\n-1.749753 1.875065 6.276986\n1.749753 -1.875065 6.276986\n1.749753 1.875065 -6.276986\nLi Ce H O\n1 2 1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.361785 0.361785 0.000000 Ce\n0.638215 0.638215 0.000000 Ce\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.500000 O\n0.823062 0.823062 0.000000 O\n0.176938 0.176938 0.000000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Li",
"Ce",
"H",
"O"
],
"chemical_system": "Ce-H-Li-O",
"density": 6.776659019551486,
"density_atomic": 0.08497551679933499,
"volume": 82.37666875895695,
"volume_molar": 7.086912780090476,
"formula_full": "Li1 Ce2 H1 O3",
"formula_reduced": "LiCe2HO3",
"formula_anonymous": "ABC2D3",
"energy": -51.607186330000005,
"energy_per_atom": -7.372455190000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.36718633,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7737662,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.413000Z",
"spacegroup": 71
},
{
"id": "mp-707406",
"created_at": "2022-09-04T14:40:16.385859Z",
"structure_string": "Rb6 Te3 P6 H26 O40\n1.0\n8.166243 0.000000 0.000000\n-1.310329 11.348931 0.000000\n-3.855660 -2.588647 10.798294\nRb Te P H O\n6 3 6 26 40\ndirect\n0.301054 0.903594 0.798749 Rb\n0.698946 0.096406 0.201251 Rb\n0.978493 0.718727 0.195252 Rb\n0.021507 0.281273 0.804748 Rb\n0.614456 0.693776 0.602602 Rb\n0.385544 0.306224 0.397398 Rb\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.387981 0.569275 0.227678 P\n0.612019 0.430725 0.772322 P\n0.519146 0.775990 0.137831 P\n0.480854 0.224010 0.862169 P\n0.498479 0.637354 0.897030 P\n0.501521 0.362646 0.102970 P\n0.724060 0.853471 0.951522 H\n0.275940 0.146529 0.048478 H\n0.250987 0.898744 0.093342 H\n0.749013 0.101256 0.906658 H\n0.004101 0.789789 0.896753 H\n0.995899 0.210211 0.103247 H\n0.657830 0.874725 0.384935 H\n0.342170 0.125275 0.615065 H\n0.217051 0.873060 0.468413 H\n0.782949 0.126940 0.531587 H\n0.342042 0.001459 0.275593 H\n0.657958 0.998541 0.724407 H\n0.206512 0.546848 0.393211 H\n0.793488 0.453152 0.606789 H\n0.155196 0.605829 0.722732 H\n0.844804 0.394171 0.277268 H\n0.765397 0.600565 0.377508 H\n0.234603 0.399435 0.622492 H\n0.941426 0.593295 0.871925 H\n0.058574 0.406705 0.128075 H\n0.142677 0.643885 0.941229 H\n0.857323 0.356115 0.058771 H\n0.946466 0.906732 0.525576 H\n0.053534 0.093268 0.474424 H\n0.000830 0.780648 0.509331 H\n0.999170 0.219352 0.490669 H\n0.800136 0.915686 0.028319 O\n0.199864 0.084314 0.971681 O\n0.159608 0.930797 0.125851 O\n0.840392 0.069203 0.874149 O\n0.984578 0.866524 0.865391 O\n0.015422 0.133476 0.134609 O\n0.666401 0.896673 0.474660 O\n0.333599 0.103327 0.525340 O\n0.306508 0.859578 0.428572 O\n0.693492 0.140422 0.571428 O\n0.540479 0.958749 0.660916 O\n0.459521 0.041251 0.339084 O\n0.225014 0.555622 0.482799 O\n0.774986 0.444378 0.517201 O\n0.069064 0.628343 0.650289 O\n0.930936 0.371657 0.349711 O\n0.898845 0.618698 0.408615 O\n0.101155 0.381302 0.591385 O\n0.211495 0.534831 0.240557 O\n0.788505 0.465169 0.759443 O\n0.550003 0.584570 0.339473 O\n0.449997 0.415430 0.660527 O\n0.377247 0.689045 0.171577 O\n0.622753 0.310955 0.828423 O\n0.606272 0.527240 0.889398 O\n0.393728 0.472760 0.110602 O\n0.583779 0.681506 0.048224 O\n0.416221 0.318494 0.951776 O\n0.677882 0.831574 0.251653 O\n0.322118 0.168426 0.748347 O\n0.415617 0.855345 0.064379 O\n0.584383 0.144655 0.935621 O\n0.562564 0.733107 0.840934 O\n0.437436 0.266893 0.159066 O\n0.303995 0.589846 0.856483 O\n0.696005 0.410154 0.143517 O\n0.025987 0.661641 0.936997 O\n0.974013 0.338359 0.063003 O\n0.050672 0.868101 0.539803 O\n0.949328 0.131899 0.460197 O\n",
"nsites": 81,
"nelements": 5,
"elements": [
"Rb",
"Te",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Rb-Te",
"density": 2.899790594477282,
"density_atomic": 0.08093802760215425,
"volume": 1000.7656771443749,
"volume_molar": 7.440434290790297,
"formula_full": "Rb6 Te3 P6 H26 O40",
"formula_reduced": "Rb6Te3P6(H13O20)2",
"formula_anonymous": "A3B6C6D26E40",
"energy": -480.44685812,
"energy_per_atom": -5.931442692839506,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -452.96685812,
"band_gap": 3.47,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.55e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.277000Z",
"spacegroup": 2
}
]
}