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{
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"results": [
{
"id": "mp-1202964",
"created_at": "2022-09-04T14:47:07.169083Z",
"structure_string": "Rb2 Zn1 P4 H8 O16\n1.0\n6.686164 -0.013074 2.241622\n0.131240 7.411435 1.013786\n-0.074478 -0.029975 7.784413\nRb Zn P H O\n2 1 4 8 16\ndirect\n0.403735 0.282059 0.211065 Rb\n0.596265 0.717941 0.788935 Rb\n0.000000 0.500000 0.000000 Zn\n0.739417 0.801125 0.250718 P\n0.260583 0.198875 0.749282 P\n0.150788 0.740939 0.259186 P\n0.849212 0.259061 0.740814 P\n0.422504 0.737876 0.411289 H\n0.577496 0.262124 0.588711 H\n0.229801 0.969242 0.041232 H\n0.770199 0.030758 0.958768 H\n0.883406 0.308323 0.351196 H\n0.116594 0.691677 0.648804 H\n0.885280 0.176644 0.204926 H\n0.114720 0.823356 0.795074 H\n0.745708 0.653515 0.133205 O\n0.254292 0.346485 0.866795 O\n0.552585 0.788200 0.424231 O\n0.447415 0.211800 0.575769 O\n0.764725 0.993281 0.152824 O\n0.235275 0.006719 0.847176 O\n0.912453 0.765765 0.350911 O\n0.087547 0.234235 0.649089 O\n0.190792 0.617806 0.111497 O\n0.809208 0.382194 0.888503 O\n0.228974 0.674849 0.417964 O\n0.771026 0.325151 0.582036 O\n0.234424 0.934429 0.174504 O\n0.765576 0.065571 0.825496 O\n0.947993 0.285357 0.222889 O\n0.052007 0.714643 0.777111 O\n",
"nsites": 31,
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"elements": [
"Rb",
"Zn",
"P",
"H",
"O"
],
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"density": 2.6773661364762513,
"density_atomic": 0.08006293412751736,
"volume": 387.1954024396091,
"volume_molar": 7.521758758439269,
"formula_full": "Rb2 Zn1 P4 H8 O16",
"formula_reduced": "Rb2ZnP4(HO2)8",
"formula_anonymous": "AB2C4D8E16",
"energy": -196.67693891,
"energy_per_atom": -6.344417384193548,
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"updated_at": "2021-11-28T01:37:56.542000Z",
"spacegroup": 2
},
{
"id": "mp-637926",
"created_at": "2022-09-04T14:47:07.172131Z",
"structure_string": "La4 Ga4 Ni4\n1.0\n7.654907 0.000000 0.000000\n0.000000 5.581858 0.000000\n0.000000 2.626928 5.860965\nLa Ga Ni\n4 4 4\ndirect\n0.902170 0.179435 0.651528 La\n0.402170 0.320565 0.348472 La\n0.597830 0.679435 0.651528 La\n0.097830 0.820565 0.348472 La\n0.754287 0.684009 0.117227 Ga\n0.254287 0.815991 0.882773 Ga\n0.245713 0.315991 0.882773 Ga\n0.745713 0.184009 0.117227 Ga\n0.040073 0.379547 0.188214 Ni\n0.459927 0.879547 0.188214 Ni\n0.540073 0.120453 0.811786 Ni\n0.959927 0.620453 0.811786 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"La",
"Ga",
"Ni"
],
"chemical_system": "Ga-La-Ni",
"density": 7.090155310496758,
"density_atomic": 0.047917418771043836,
"volume": 250.43085182316867,
"volume_molar": 12.567748669381869,
"formula_full": "La4 Ga4 Ni4",
"formula_reduced": "LaGaNi",
"formula_anonymous": "ABC",
"energy": -60.02773997,
"energy_per_atom": -5.002311664166666,
"energy_above_hull": null,
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"energy_uncorrected": -60.02773997,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.565000Z",
"spacegroup": 14
},
{
"id": "mp-625700",
"created_at": "2022-09-04T14:47:07.174330Z",
"structure_string": "Mo2 H8 O10\n1.0\n3.997012 0.000000 0.000000\n0.000000 6.851926 0.000000\n0.000000 0.164996 7.849023\nMo H O\n2 8 10\ndirect\n0.584800 0.993598 0.282753 Mo\n0.415200 0.993598 0.782753 Mo\n0.091509 0.454960 0.930298 H\n0.934345 0.584208 0.071448 H\n0.065655 0.584208 0.571448 H\n0.908491 0.454960 0.430298 H\n0.605498 0.331073 0.129549 H\n0.356606 0.647242 0.316831 H\n0.643394 0.647242 0.816831 H\n0.394502 0.331073 0.629549 H\n0.488312 0.999631 0.004431 O\n0.511688 0.999631 0.504431 O\n0.878596 0.503993 0.974803 O\n0.121404 0.503993 0.474803 O\n0.023809 0.985648 0.262302 O\n0.976191 0.985648 0.762302 O\n0.533708 0.270953 0.238572 O\n0.522120 0.717317 0.243413 O\n0.477880 0.717317 0.743413 O\n0.466292 0.270953 0.738572 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"H",
"O"
],
"chemical_system": "H-Mo-O",
"density": 2.7804334180851527,
"density_atomic": 0.09303926649993667,
"volume": 214.9630016699843,
"volume_molar": 6.472687271243802,
"formula_full": "Mo2 H8 O10",
"formula_reduced": "MoH4O5",
"formula_anonymous": "AB4C5",
"energy": -127.49153375,
"energy_per_atom": -6.3745766875,
"energy_above_hull": null,
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"energy_uncorrected": -114.21753375,
"band_gap": 2.3239,
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"updated_at": "2021-11-28T01:37:58.956000Z",
"spacegroup": 7
},
{
"id": "mp-893087",
"created_at": "2022-09-04T14:47:07.180897Z",
"structure_string": "Li10 Mn12 B12 O36\n1.0\n10.434476 0.000000 0.000000\n-1.270020 8.787423 0.000000\n-1.338748 -3.017520 8.194826\nLi Mn B O\n10 12 12 36\ndirect\n0.189701 0.204609 0.902330 Li\n0.533977 0.231128 0.511235 Li\n0.775843 0.480013 0.765189 Li\n0.167754 0.445563 0.458711 Li\n0.438361 0.455333 0.160468 Li\n0.408747 0.690844 0.707932 Li\n0.026253 0.727193 0.014634 Li\n0.656473 0.934699 0.951643 Li\n0.933119 0.955189 0.651545 Li\n0.281701 0.979366 0.258299 Li\n0.814308 0.175138 0.835661 Mn\n0.162244 0.158916 0.515454 Mn\n0.528746 0.162361 0.148764 Mn\n0.412933 0.404182 0.775961 Mn\n0.783744 0.411448 0.398642 Mn\n0.064293 0.425725 0.076563 Mn\n0.659912 0.649597 0.047643 Mn\n0.007493 0.667835 0.649656 Mn\n0.318262 0.684229 0.320693 Mn\n0.910501 0.912918 0.270550 Mn\n0.272510 0.914531 0.893228 Mn\n0.564723 0.929143 0.570416 Mn\n0.459568 0.126873 0.789692 B\n0.790583 0.132443 0.467934 B\n0.261507 0.252337 0.250111 B\n0.034465 0.372741 0.706690 B\n0.712832 0.384078 0.050286 B\n0.499980 0.497821 0.499807 B\n0.952074 0.615426 0.288187 B\n0.289660 0.628089 0.957960 B\n0.749696 0.748849 0.767163 B\n0.205113 0.874679 0.534103 B\n0.539247 0.873862 0.198459 B\n0.003361 0.992585 0.992439 B\n0.000328 0.068467 0.873931 O\n0.577643 0.051646 0.799809 O\n0.909481 0.060328 0.467362 O\n0.704157 0.118616 0.571447 O\n0.373201 0.123089 0.896463 O\n0.426114 0.206685 0.675365 O\n0.751017 0.218190 0.360823 O\n0.373201 0.169191 0.282290 O\n0.947202 0.368494 0.809987 O\n0.163144 0.308670 0.722022 O\n0.826124 0.311130 0.045375 O\n0.172575 0.274364 0.349534 O\n0.671914 0.469719 0.941081 O\n0.244346 0.314868 0.117658 O\n0.632267 0.378070 0.163499 O\n0.623523 0.425053 0.535941 O\n0.996652 0.445742 0.582419 O\n0.422313 0.563188 0.983259 O\n0.404173 0.511388 0.598886 O\n0.860676 0.597349 0.389058 O\n0.467607 0.554085 0.366172 O\n0.865749 0.669057 0.795557 O\n0.084593 0.557799 0.301517 O\n0.904883 0.692284 0.170900 O\n0.254623 0.697153 0.834116 O\n0.640068 0.745327 0.851886 O\n0.197877 0.617754 0.057345 O\n0.747074 0.831138 0.658882 O\n0.331060 0.806551 0.548291 O\n0.660447 0.801133 0.203608 O\n0.456175 0.869949 0.306095 O\n0.114652 0.865646 0.637161 O\n0.888708 0.989663 0.066820 O\n0.168245 0.952369 0.417466 O\n0.508849 0.952819 0.084408 O\n0.123746 0.917363 0.033280 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.169862896093519,
"density_atomic": 0.0931592806402849,
"volume": 751.4012508350121,
"volume_molar": 6.464348713955014,
"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -537.43446285,
"energy_per_atom": -7.67763518357143,
"energy_above_hull": null,
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"energy_uncorrected": -492.68646285,
"band_gap": 0.2498,
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"total_magnetization": 58.0013405,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.864000Z",
"spacegroup": 1
},
{
"id": "mp-1223865",
"created_at": "2022-09-04T14:47:07.184727Z",
"structure_string": "In1 Ga3 O6\n1.0\n0.000000 3.167915 0.000000\n0.092517 0.000000 6.128616\n6.066720 1.583958 -1.724753\nIn Ga O\n1 3 6\ndirect\n0.095381 0.203305 0.809237 In\n0.908063 0.794563 0.183875 Ga\n0.661268 0.684192 0.677465 Ga\n0.339757 0.315806 0.320487 Ga\n0.179528 0.449030 0.640944 O\n0.827660 0.567280 0.344679 O\n0.167024 0.867959 0.665951 O\n0.834196 0.108924 0.331607 O\n0.494820 0.744359 0.010360 O\n0.492303 0.264583 0.015395 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"In",
"Ga",
"O"
],
"chemical_system": "Ga-In-O",
"density": 5.89564676712976,
"density_atomic": 0.08453766200084081,
"volume": 118.29047271144712,
"volume_molar": 7.123618772352735,
"formula_full": "In1 Ga3 O6",
"formula_reduced": "In(GaO2)3",
"formula_anonymous": "AB3C6",
"energy": -62.54953457,
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"energy_uncorrected": -58.42753457,
"band_gap": 1.3193999999999997,
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"updated_at": "2021-11-28T01:37:52.172000Z",
"spacegroup": 8
},
{
"id": "mp-775972",
"created_at": "2022-09-04T14:47:07.189079Z",
"structure_string": "Li4 Mn2 V2 P4 O16 F4\n1.0\n5.352217 0.000000 0.000000\n-2.428941 7.073662 0.000000\n-1.367295 -3.460144 9.743980\nLi Mn V P O F\n4 2 2 4 16 4\ndirect\n0.429541 0.813216 0.041080 Li\n0.427890 0.810567 0.539866 Li\n0.573723 0.187571 0.459932 Li\n0.569788 0.188232 0.958035 Li\n0.001084 0.999348 0.498884 Mn\n0.499847 0.500259 0.748577 Mn\n0.000519 0.002609 0.002075 V\n0.497687 0.498381 0.250405 V\n0.118549 0.761522 0.221361 P\n0.878054 0.235406 0.279202 P\n0.119422 0.762815 0.722456 P\n0.882277 0.240312 0.777629 P\n0.161504 0.913622 0.142526 O\n0.825543 0.612911 0.182099 O\n0.315620 0.656759 0.177464 O\n0.780153 0.115002 0.120925 O\n0.217682 0.882545 0.379830 O\n0.682299 0.340273 0.323303 O\n0.171420 0.383218 0.318062 O\n0.834236 0.081126 0.357350 O\n0.160114 0.911684 0.639855 O\n0.825629 0.614028 0.683562 O\n0.321244 0.660962 0.679600 O\n0.782876 0.114733 0.619670 O\n0.218376 0.888496 0.879798 O\n0.681566 0.342999 0.821778 O\n0.177280 0.388654 0.816476 O\n0.844195 0.092317 0.859671 O\n0.337271 0.263615 0.068372 F\n0.649918 0.725023 0.430462 F\n0.342363 0.264664 0.560116 F\n0.672330 0.747132 0.939582 F\n",
"nsites": 32,
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"elements": [
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"Mn",
"V",
"P",
"O",
"F"
],
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"density": 3.130190189052419,
"density_atomic": 0.08674322751000148,
"volume": 368.9048807448444,
"volume_molar": 6.9424909965514585,
"formula_full": "Li4 Mn2 V2 P4 O16 F4",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -240.06480831,
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"updated_at": "2021-11-28T01:37:52.484000Z",
"spacegroup": 1
},
{
"id": "mp-510022",
"created_at": "2022-09-04T14:47:07.194220Z",
"structure_string": "Mn2 H20 Se2 O18\n1.0\n6.331692 0.000000 0.000000\n2.158111 6.078243 0.000000\n1.617396 2.403232 10.741678\nMn H Se O\n2 20 2 18\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.737405 0.894181 0.857261 H\n0.262595 0.105819 0.142739 H\n0.759788 0.715730 0.988763 H\n0.240212 0.284270 0.011237 H\n0.883270 0.346878 0.792940 H\n0.116730 0.653122 0.207060 H\n0.650089 0.355182 0.870929 H\n0.349911 0.644818 0.129071 H\n0.553688 0.595803 0.609594 H\n0.446312 0.404197 0.390406 H\n0.640488 0.324188 0.629788 H\n0.359512 0.675812 0.370212 H\n0.097176 0.813549 0.600707 H\n0.902824 0.186451 0.399293 H\n0.829462 0.868243 0.624459 H\n0.170538 0.131757 0.375541 H\n0.302613 0.606010 0.874366 H\n0.697387 0.393990 0.125634 H\n0.279574 0.430834 0.805443 H\n0.720426 0.569166 0.194557 H\n0.351536 0.017673 0.712196 Se\n0.648464 0.982327 0.287804 Se\n0.283927 0.899448 0.859344 O\n0.716073 0.100552 0.140656 O\n0.171015 0.280245 0.675450 O\n0.828985 0.719755 0.324550 O\n0.346275 0.856513 0.617084 O\n0.653725 0.143487 0.382916 O\n0.610666 0.040058 0.705669 O\n0.389334 0.959942 0.294331 O\n0.832941 0.816956 0.928128 O\n0.167059 0.183044 0.071872 O\n0.814550 0.315837 0.877680 O\n0.185450 0.684163 0.122320 O\n0.685227 0.462413 0.600197 O\n0.314773 0.537587 0.399803 O\n0.967599 0.767294 0.589940 O\n0.032401 0.232706 0.410060 O\n0.350129 0.442409 0.875353 O\n0.649871 0.557591 0.124647 O\n",
"nsites": 42,
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"elements": [
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"H",
"Se",
"O"
],
"chemical_system": "H-Mn-O-Se",
"density": 2.313446468563396,
"density_atomic": 0.10159663444546964,
"volume": 413.39952085266,
"volume_molar": 5.927500249264937,
"formula_full": "Mn2 H20 Se2 O18",
"formula_reduced": "MnH10SeO9",
"formula_anonymous": "ABC9D10",
"energy": -238.54251472,
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"spacegroup": 2
},
{
"id": "mp-1211721",
"created_at": "2022-09-04T14:47:07.196977Z",
"structure_string": "K1 Nb13 O33\n1.0\n0.000000 -3.884737 0.000000\n-11.497300 1.942368 0.204239\n-0.013340 0.000000 -15.645440\nK Nb O\n1 13 33\ndirect\n0.500000 0.000000 0.500000 K\n0.706671 0.413341 0.625771 Nb\n0.293329 0.586659 0.374229 Nb\n0.913051 0.826102 0.324625 Nb\n0.086949 0.173898 0.675375 Nb\n0.155119 0.310239 0.903929 Nb\n0.844881 0.689761 0.096071 Nb\n0.929442 0.858884 0.771940 Nb\n0.070558 0.141116 0.228060 Nb\n0.775154 0.550308 0.863074 Nb\n0.224846 0.449692 0.136926 Nb\n0.861439 0.722878 0.533478 Nb\n0.138561 0.277122 0.466522 Nb\n0.000000 0.000000 0.000000 Nb\n0.081831 0.163662 0.951236 O\n0.918169 0.836338 0.048764 O\n0.429699 0.859398 0.755426 O\n0.570301 0.140602 0.244574 O\n0.731842 0.463683 0.735319 O\n0.268158 0.536317 0.264681 O\n0.679603 0.359207 0.901363 O\n0.320397 0.640793 0.098637 O\n0.652347 0.304694 0.494599 O\n0.347653 0.695306 0.505401 O\n0.250077 0.500154 0.862320 O\n0.749923 0.499846 0.137680 O\n0.805739 0.611478 0.972259 O\n0.194261 0.388522 0.027741 O\n0.900079 0.800158 0.634662 O\n0.099921 0.199842 0.365338 O\n0.609671 0.219341 0.663385 O\n0.390329 0.780659 0.336615 O\n0.964442 0.928884 0.880663 O\n0.035558 0.071116 0.119337 O\n0.872028 0.744057 0.212269 O\n0.127972 0.255943 0.787731 O\n0.927541 0.855082 0.453174 O\n0.072459 0.144918 0.546826 O\n0.846412 0.692825 0.804693 O\n0.153588 0.307175 0.195307 O\n0.776573 0.553147 0.568767 O\n0.223427 0.446853 0.431233 O\n0.818053 0.636106 0.388845 O\n0.181947 0.363894 0.611155 O\n0.500000 0.000000 0.000000 O\n0.988351 0.976701 0.291787 O\n0.011649 0.023299 0.708213 O\n",
"nsites": 47,
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"elements": [
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],
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