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{
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{
"id": "mp-1190655",
"created_at": "2022-09-04T14:39:07.942800Z",
"structure_string": "Li4 B4 H16\n1.0\n7.484810 0.000000 0.000000\n0.000000 8.685812 0.000000\n0.000000 1.042278 13.773539\nLi B H\n4 4 16\ndirect\n0.514331 0.743639 0.842494 Li\n0.514331 0.756361 0.157506 Li\n0.485669 0.256361 0.157506 Li\n0.485669 0.243639 0.842494 Li\n0.432088 0.504859 0.154085 B\n0.432088 0.995141 0.845915 B\n0.567912 0.495141 0.845915 B\n0.567912 0.004859 0.154085 B\n0.353650 0.462487 0.084099 H\n0.353650 0.037513 0.915901 H\n0.646350 0.537513 0.915901 H\n0.646350 0.962487 0.084099 H\n0.587704 0.547566 0.141817 H\n0.587704 0.952434 0.858183 H\n0.412296 0.452434 0.858183 H\n0.412296 0.047566 0.141817 H\n0.474501 0.211293 0.343863 H\n0.474501 0.288707 0.656137 H\n0.525499 0.788707 0.656137 H\n0.525499 0.711293 0.343863 H\n0.391937 0.451853 0.235147 H\n0.391937 0.048147 0.764853 H\n0.608063 0.548147 0.764853 H\n0.608063 0.951853 0.235147 H\n",
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"formula_full": "Li4 B4 H16",
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"spacegroup": 13
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{
"id": "mp-1219519",
"created_at": "2022-09-04T14:39:09.900553Z",
"structure_string": "Re2 W4 C2\n1.0\n1.488327 -2.577859 0.000000\n1.488327 2.577859 0.000000\n0.000000 0.000000 13.973297\nRe W C\n2 4 2\ndirect\n0.333333 0.666667 0.593599 Re\n0.333333 0.666667 0.913197 Re\n0.000000 0.000000 0.071463 W\n0.000000 0.000000 0.415817 W\n0.000000 0.000000 0.756656 W\n0.333333 0.666667 0.248341 W\n0.666667 0.333333 0.160779 C\n0.666667 0.333333 0.506814 C\n",
"nsites": 8,
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"elements": [
"Re",
"W",
"C"
],
"chemical_system": "C-Re-W",
"density": 17.5279294525646,
"density_atomic": 0.07461112383469418,
"volume": 107.22261760491,
"volume_molar": 8.071371198405275,
"formula_full": "Re2 W4 C2",
"formula_reduced": "ReW2C",
"formula_anonymous": "ABC2",
"energy": -93.52201854,
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"energy_uncorrected": -93.52201854,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.275000Z",
"spacegroup": 156
},
{
"id": "mp-697840",
"created_at": "2022-09-04T14:39:09.904483Z",
"structure_string": "Ba3 La7 Ti3 Cr7 O30\n1.0\n5.608671 0.000000 0.000000\n-0.064272 7.952566 0.000000\n-2.778209 -3.967917 14.008729\nBa La Ti Cr O\n3 7 3 7 30\ndirect\n0.502521 0.751886 0.001435 Ba\n0.501866 0.248552 0.001729 Ba\n0.899778 0.649179 0.796539 Ba\n0.898522 0.144854 0.799755 La\n0.303595 0.549499 0.596710 La\n0.698974 0.950165 0.396770 La\n0.100792 0.350524 0.205480 La\n0.296100 0.045929 0.599134 La\n0.704196 0.451784 0.404233 La\n0.109634 0.852973 0.201684 La\n0.998494 0.001271 0.000346 Ti\n0.006019 0.498900 0.003899 Ti\n0.402933 0.392888 0.797325 Ti\n0.394897 0.900449 0.797174 Cr\n0.797546 0.296846 0.596813 Cr\n0.800832 0.798789 0.596523 Cr\n0.200489 0.700322 0.400466 Cr\n0.201365 0.199956 0.401151 Cr\n0.606565 0.101048 0.203323 Cr\n0.599477 0.602592 0.203763 Cr\n0.182916 0.445411 0.891675 O\n0.994407 0.247108 0.990691 O\n0.716051 0.946879 0.893322 O\n0.558332 0.868384 0.683807 O\n0.695749 0.457571 0.902958 O\n0.389529 0.633027 0.777957 O\n0.403890 0.154451 0.805508 O\n0.122095 0.317422 0.687668 O\n0.206034 0.948637 0.905686 O\n0.956963 0.269648 0.484398 O\n0.075714 0.895906 0.707650 O\n0.788469 0.035711 0.571230 O\n0.803070 0.553737 0.607831 O\n0.530357 0.712512 0.482548 O\n0.624041 0.316556 0.706472 O\n0.347845 0.664337 0.285047 O\n0.467899 0.288872 0.514124 O\n0.182490 0.437903 0.376593 O\n0.217849 0.961622 0.423762 O\n0.934977 0.111719 0.287567 O\n0.053269 0.728910 0.515627 O\n0.798073 0.061145 0.097596 O\n0.868757 0.686375 0.317378 O\n0.581373 0.847385 0.194899 O\n0.624977 0.362861 0.225545 O\n0.303242 0.531892 0.096100 O\n0.446097 0.137698 0.316680 O\n0.277053 0.075146 0.114364 O\n0.010111 0.756377 0.014212 O\n0.838138 0.543526 0.113468 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Ba",
"La",
"Ti",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-La-O-Ti",
"density": 6.3034006448204964,
"density_atomic": 0.08002100895482259,
"volume": 624.8359106322749,
"volume_molar": 7.52569961146068,
"formula_full": "Ba3 La7 Ti3 Cr7 O30",
"formula_reduced": "Ba3La7Ti3Cr7O30",
"formula_anonymous": "A3B3C7D7E30",
"energy": -442.79586629,
"energy_per_atom": -8.8559173258,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -408.19286629,
"band_gap": 1.5262000000000002,
"is_gap_direct": true,
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"updated_at": "2021-11-28T01:34:26.803000Z",
"spacegroup": 1
},
{
"id": "mp-1025065",
"created_at": "2022-09-04T14:39:09.907349Z",
"structure_string": "La1 Mn2 Ni3\n1.0\n2.597126 -4.498354 0.000000\n2.597126 4.498354 0.000000\n0.000000 0.000000 3.996973\nLa Mn Ni\n1 2 3\ndirect\n0.000000 0.000000 0.000000 La\n0.333333 0.666667 0.000000 Mn\n0.666667 0.333333 0.000000 Mn\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n",
"nsites": 6,
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"elements": [
"La",
"Mn",
"Ni"
],
"chemical_system": "La-Mn-Ni",
"density": 7.554207008062654,
"density_atomic": 0.06424560019021669,
"volume": 93.39160942127333,
"volume_molar": 9.373623628964168,
"formula_full": "La1 Mn2 Ni3",
"formula_reduced": "LaMn2Ni3",
"formula_anonymous": "AB2C3",
"energy": -41.56783264,
"energy_per_atom": -6.927972106666666,
"energy_above_hull": null,
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"energy_uncorrected": -41.56783264,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:39.979000Z",
"spacegroup": 191
},
{
"id": "mp-1215391",
"created_at": "2022-09-04T14:39:09.914507Z",
"structure_string": "Zr1 Mn6 Ga2 Sn4\n1.0\n-2.679785 -4.641523 0.000000\n-5.359750 0.000105 0.000000\n0.000000 0.000000 -8.781270\nZr Mn Ga Sn\n1 6 2 4\ndirect\n0.999995 0.000000 0.500000 Zr\n0.499974 0.000000 0.244849 Mn\n0.000001 0.500043 0.244760 Mn\n0.500044 0.499957 0.244760 Mn\n0.499974 0.000000 0.755151 Mn\n0.000001 0.500043 0.755240 Mn\n0.500044 0.499957 0.755240 Mn\n0.666579 0.666717 0.000000 Ga\n0.333296 0.333283 0.000000 Ga\n0.999936 0.000000 0.164555 Sn\n0.999936 0.000000 0.835445 Sn\n0.666741 0.666536 0.500000 Sn\n0.333276 0.333464 0.500000 Sn\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Zr",
"Mn",
"Ga",
"Sn"
],
"chemical_system": "Ga-Mn-Sn-Zr",
"density": 7.868286770742555,
"density_atomic": 0.05950809802132241,
"volume": 218.45766260823788,
"volume_molar": 10.119867648672285,
"formula_full": "Zr1 Mn6 Ga2 Sn4",
"formula_reduced": "ZrMn6(GaSn2)2",
"formula_anonymous": "AB2C4D6",
"energy": -87.10698513,
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"spacegroup": 191
},
{
"id": "mp-776632",
"created_at": "2022-09-04T14:39:11.638967Z",
"structure_string": "Li4 Mn16 P24 O84\n1.0\n-7.669394 0.000000 0.027542\n-0.033501 0.000000 9.610728\n0.000000 22.184029 0.000000\nLi Mn P O\n4 16 24 84\ndirect\n0.970062 0.776084 0.611389 Li\n0.529936 0.723914 0.111388 Li\n0.470062 0.276084 0.888611 Li\n0.029936 0.223914 0.388612 Li\n0.940786 0.775731 0.255602 Mn\n0.559214 0.724269 0.755602 Mn\n0.440786 0.275731 0.244398 Mn\n0.059214 0.224269 0.744398 Mn\n0.960162 0.709801 0.760122 Mn\n0.967136 0.269748 0.512356 Mn\n0.532864 0.230252 0.012356 Mn\n0.539838 0.790199 0.260122 Mn\n0.460162 0.209801 0.739878 Mn\n0.467136 0.769748 0.987644 Mn\n0.032864 0.730252 0.487644 Mn\n0.039838 0.290199 0.239878 Mn\n0.941238 0.244477 0.994652 Mn\n0.558762 0.255523 0.494652 Mn\n0.441238 0.744477 0.505348 Mn\n0.058762 0.755523 0.005348 Mn\n0.762193 0.997127 0.684961 P\n0.771012 0.834247 0.884729 P\n0.757120 0.158832 0.854542 P\n0.756572 0.445560 0.699654 P\n0.738366 0.967172 0.546488 P\n0.732199 0.531497 0.562987 P\n0.767801 0.968503 0.062987 P\n0.761634 0.532828 0.046488 P\n0.743428 0.054440 0.199654 P\n0.742880 0.341168 0.354542 P\n0.728988 0.665753 0.384729 P\n0.737807 0.502873 0.184961 P\n0.262193 0.497127 0.815039 P\n0.271012 0.334247 0.615271 P\n0.257120 0.658832 0.645458 P\n0.256572 0.945560 0.800346 P\n0.238366 0.467172 0.953512 P\n0.232199 0.031497 0.937013 P\n0.267801 0.468503 0.437013 P\n0.261634 0.032828 0.453512 P\n0.243428 0.554440 0.300346 P\n0.242880 0.841168 0.145458 P\n0.228988 0.165753 0.115271 P\n0.237807 0.002873 0.315039 P\n0.942326 0.597900 0.043902 O\n0.934197 0.378565 0.708044 O\n0.920302 0.799886 0.926370 O\n0.894334 0.619642 0.557133 O\n0.917455 0.207831 0.821664 O\n0.925712 0.074542 0.704478 O\n0.939720 0.892263 0.053411 O\n0.918053 0.321618 0.318145 O\n0.911142 0.689396 0.409274 O\n0.907761 0.424761 0.184583 O\n0.900441 0.132565 0.220298 O\n0.880702 0.895591 0.511716 O\n0.811059 0.950863 0.615490 O\n0.784342 0.995409 0.865400 O\n0.783245 0.750071 0.824202 O\n0.773749 0.023757 0.130578 O\n0.776557 0.265464 0.414529 O\n0.751079 0.853129 0.716365 O\n0.757134 0.589275 0.732668 O\n0.768442 0.373457 0.033195 O\n0.756332 0.100945 0.023163 O\n0.743668 0.399055 0.523163 O\n0.731558 0.126543 0.533195 O\n0.742866 0.910725 0.232668 O\n0.748921 0.646871 0.216365 O\n0.723443 0.234536 0.914529 O\n0.726251 0.476243 0.630578 O\n0.716755 0.749929 0.324202 O\n0.715658 0.504591 0.365400 O\n0.688941 0.549137 0.115490 O\n0.619298 0.604409 0.011716 O\n0.599559 0.367435 0.720298 O\n0.592239 0.075239 0.684583 O\n0.588858 0.810604 0.909274 O\n0.581947 0.178382 0.818145 O\n0.560280 0.607737 0.553411 O\n0.574288 0.425458 0.204478 O\n0.582545 0.292169 0.321664 O\n0.605666 0.880358 0.057133 O\n0.579698 0.700114 0.426370 O\n0.565803 0.121435 0.208044 O\n0.557674 0.902100 0.543902 O\n0.442326 0.097900 0.456098 O\n0.434197 0.878565 0.791956 O\n0.420302 0.299886 0.573630 O\n0.394334 0.119642 0.942867 O\n0.417455 0.707831 0.678336 O\n0.425712 0.574542 0.795522 O\n0.439720 0.392263 0.446589 O\n0.418053 0.821618 0.181855 O\n0.411142 0.189396 0.090726 O\n0.407761 0.924761 0.315417 O\n0.400441 0.632565 0.279702 O\n0.380702 0.395591 0.988284 O\n0.311059 0.450863 0.884510 O\n0.284342 0.495409 0.634600 O\n0.283245 0.250071 0.675798 O\n0.273749 0.523757 0.369422 O\n0.276557 0.765464 0.085471 O\n0.251079 0.353129 0.783635 O\n0.257134 0.089275 0.767332 O\n0.268442 0.873457 0.466805 O\n0.256332 0.600945 0.476837 O\n0.243668 0.899055 0.976837 O\n0.231558 0.626543 0.966805 O\n0.242866 0.410725 0.267332 O\n0.248921 0.146871 0.283635 O\n0.223443 0.734536 0.585471 O\n0.226251 0.976243 0.869422 O\n0.216755 0.249929 0.175798 O\n0.215658 0.004591 0.134600 O\n0.188941 0.049137 0.384510 O\n0.119298 0.104409 0.488284 O\n0.099559 0.867435 0.779702 O\n0.092239 0.575239 0.815417 O\n0.088858 0.310604 0.590726 O\n0.081947 0.678382 0.681855 O\n0.060280 0.107737 0.946589 O\n0.074288 0.925458 0.295522 O\n0.082545 0.792169 0.178336 O\n0.105666 0.380358 0.442867 O\n0.079698 0.200114 0.073630 O\n0.065803 0.621435 0.291956 O\n0.057674 0.402100 0.956098 O\n",
"nsites": 128,
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"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.040618987932517,
"density_atomic": 0.07828123098241328,
"volume": 1635.1301377562213,
"volume_molar": 7.692956133192308,
"formula_full": "Li4 Mn16 P24 O84",
"formula_reduced": "LiMn4(P2O7)3",
"formula_anonymous": "AB4C6D21",
"energy": -1017.63772723,
"energy_per_atom": -7.950294743984375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:43.032000Z",
"spacegroup": 14
},
{
"id": "mp-978542",
"created_at": "2022-09-04T14:39:11.651243Z",
"structure_string": "Sm1 Er1 In2\n1.0\n0.000000 3.783218 3.783218\n3.783218 0.000000 3.783218\n3.783218 3.783218 0.000000\nSm Er In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Er\n0.750000 0.750000 0.750000 In\n0.250000 0.250000 0.250000 In\n",
"nsites": 4,
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],
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"volume": 108.29641935713249,
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"formula_full": "Sm1 Er1 In2",
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"updated_at": "2021-11-28T01:34:24.517000Z",
"spacegroup": 225
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{
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{
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{
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"structure_string": "Mg30 Mn1 Si1 O32\n1.0\n8.541819 0.000000 0.000000\n0.000000 8.541819 0.000000\n0.000000 0.000000 8.556383\nMg Mn Si O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248499 0.248499 0.000000 Mg\n0.248499 0.751501 0.000000 Mg\n0.751501 0.248499 0.000000 Mg\n0.751501 0.751501 0.000000 Mg\n0.249665 0.249665 0.500000 Mg\n0.249665 0.750335 0.500000 Mg\n0.750335 0.249665 0.500000 Mg\n0.750335 0.750335 0.500000 Mg\n0.000000 0.248169 0.249437 Mg\n0.000000 0.751831 0.249437 Mg\n0.500000 0.248262 0.251427 Mg\n0.500000 0.751738 0.251427 Mg\n0.000000 0.248169 0.750563 Mg\n0.000000 0.751831 0.750563 Mg\n0.500000 0.248262 0.748573 Mg\n0.500000 0.751738 0.748573 Mg\n0.248169 0.000000 0.249437 Mg\n0.248262 0.500000 0.251427 Mg\n0.751831 0.000000 0.249437 Mg\n0.751738 0.500000 0.251427 Mg\n0.248169 0.000000 0.750563 Mg\n0.248262 0.500000 0.748573 Mg\n0.751831 0.000000 0.750563 Mg\n0.751738 0.500000 0.748573 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.254734 O\n0.000000 0.500000 0.250298 O\n0.500000 0.000000 0.250298 O\n0.500000 0.500000 0.259485 O\n0.000000 0.000000 0.745266 O\n0.000000 0.500000 0.749702 O\n0.500000 0.000000 0.749702 O\n0.500000 0.500000 0.740515 O\n0.250251 0.250251 0.249043 O\n0.250251 0.749749 0.249043 O\n0.749749 0.250251 0.249043 O\n0.749749 0.749749 0.249043 O\n0.250251 0.250251 0.750957 O\n0.250251 0.749749 0.750957 O\n0.749749 0.250251 0.750957 O\n0.749749 0.749749 0.750957 O\n0.000000 0.247454 0.000000 O\n0.000000 0.752546 0.000000 O\n0.500000 0.239565 0.000000 O\n0.500000 0.760435 0.000000 O\n0.000000 0.249997 0.500000 O\n0.000000 0.750003 0.500000 O\n0.500000 0.248724 0.500000 O\n0.500000 0.751276 0.500000 O\n0.247454 0.000000 0.000000 O\n0.239565 0.500000 0.000000 O\n0.752546 0.000000 0.000000 O\n0.760435 0.500000 0.000000 O\n0.249997 0.000000 0.500000 O\n0.248724 0.500000 0.500000 O\n0.750003 0.000000 0.500000 O\n0.751276 0.500000 0.500000 O\n",
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}