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{
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{
"id": "mp-867903",
"created_at": "2022-09-04T14:41:36.387101Z",
"structure_string": "Li1 Lu1 Au2\n1.0\n0.000000 3.385712 3.385712\n3.385712 0.000000 3.385712\n3.385712 3.385712 0.000000\nLi Lu Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Lu\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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"volume": 77.62114308395452,
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"formula_full": "Li1 Lu1 Au2",
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{
"id": "mp-1016277",
"created_at": "2022-09-04T14:41:36.390667Z",
"structure_string": "Y1 Mg7\n1.0\n3.307578 -5.728894 0.000000\n3.307578 5.728894 0.000000\n0.000000 0.000000 5.176451\nY Mg\n1 7\ndirect\n0.333333 0.666667 0.500000 Y\n0.830934 0.661869 0.500000 Mg\n0.338131 0.169066 0.500000 Mg\n0.830934 0.169066 0.500000 Mg\n0.502012 0.497988 0.000000 Mg\n0.995977 0.497988 0.000000 Mg\n0.502012 0.004023 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 8,
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"updated_at": "2021-11-28T01:35:27.250000Z",
"spacegroup": 187
},
{
"id": "mp-690552",
"created_at": "2022-09-04T14:41:36.403378Z",
"structure_string": "Sr2 La2 Mn2 Mo2 O12\n1.0\n5.695525 -0.000015 0.030615\n-0.000015 5.837986 0.000002\n0.033269 0.000003 8.162340\nSr La Mn Mo O\n2 2 2 2 12\ndirect\n0.993403 0.039290 0.247041 Sr\n0.493419 0.460706 0.747040 Sr\n0.508313 0.550735 0.248702 La\n0.008294 0.949257 0.748702 La\n0.001383 0.496307 0.498337 Mn\n0.501250 0.003712 0.998377 Mn\n0.000197 0.496202 0.999134 Mo\n0.500210 0.003799 0.499133 Mo\n0.101325 0.471243 0.240796 O\n0.601317 0.028753 0.740797 O\n0.223123 0.191095 0.545657 O\n0.723122 0.308896 0.045654 O\n0.189914 0.206632 0.946331 O\n0.689925 0.293370 0.446336 O\n0.291164 0.728197 0.551538 O\n0.791153 0.771802 0.051530 O\n0.269546 0.694935 0.963026 O\n0.769546 0.805065 0.463032 O\n0.421696 0.963879 0.259421 O\n0.921701 0.536124 0.759421 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Mo",
"O"
],
"chemical_system": "La-Mn-Mo-O-Sr",
"density": 5.793023509438512,
"density_atomic": 0.07369330223028007,
"volume": 271.3950846917284,
"volume_molar": 8.17189700792855,
"formula_full": "Sr2 La2 Mn2 Mo2 O12",
"formula_reduced": "SrLaMnMoO6",
"formula_anonymous": "ABCDE6",
"energy": -169.06945382,
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"updated_at": "2021-11-28T01:35:29.416000Z",
"spacegroup": 7
},
{
"id": "mp-1219913",
"created_at": "2022-09-04T14:41:36.406172Z",
"structure_string": "Pr2 Cu1 Ag1\n1.0\n3.721320 0.000000 0.000000\n0.000000 3.721320 0.000000\n0.000000 0.000000 7.439168\nPr Cu Ag\n2 1 1\ndirect\n0.500000 0.500000 0.263706 Pr\n0.500000 0.500000 0.736294 Pr\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
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"elements": [
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"Ag"
],
"chemical_system": "Ag-Cu-Pr",
"density": 7.3054818561122605,
"density_atomic": 0.03882769331858382,
"volume": 103.01925399430073,
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"formula_full": "Pr2 Cu1 Ag1",
"formula_reduced": "Pr2CuAg",
"formula_anonymous": "ABC2",
"energy": -17.2134993,
"energy_per_atom": -4.303374825,
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"updated_at": "2021-11-28T01:35:29.283000Z",
"spacegroup": 123
},
{
"id": "mp-1046281",
"created_at": "2022-09-04T14:41:36.072356Z",
"structure_string": "Mg8 Cu10 Te6 O36\n1.0\n8.733509 0.031308 0.640787\n4.202344 7.656074 0.640787\n0.261868 0.155620 10.436355\nMg Cu Te O\n8 10 6 36\ndirect\n0.868766 0.532980 0.331206 Mg\n0.480739 0.556080 0.215355 Mg\n0.467020 0.131234 0.668794 Mg\n0.443920 0.519261 0.784645 Mg\n0.164600 0.872680 0.715486 Mg\n0.141488 0.260029 0.831200 Mg\n0.739971 0.858512 0.168800 Mg\n0.127320 0.835400 0.284514 Mg\n0.788871 0.513572 0.986748 Cu\n0.121803 0.180699 0.486229 Cu\n0.334055 0.336467 0.304194 Cu\n0.945790 0.725467 0.803978 Cu\n0.663533 0.665945 0.695806 Cu\n0.972708 0.027292 0.000000 Cu\n0.635239 0.364761 0.500000 Cu\n0.274533 0.054211 0.196022 Cu\n0.819301 0.878197 0.513771 Cu\n0.486428 0.211129 0.013252 Cu\n0.453201 0.861323 0.947699 Te\n0.804139 0.195695 0.250099 Te\n0.804305 0.195861 0.749901 Te\n0.469388 0.844995 0.447598 Te\n0.155005 0.530612 0.552402 Te\n0.138677 0.546799 0.052301 Te\n0.390071 0.076560 0.844015 O\n0.706187 0.436663 0.800051 O\n0.571561 0.622854 0.549987 O\n0.739894 0.112202 0.416267 O\n0.563337 0.293813 0.199949 O\n0.887798 0.260106 0.583733 O\n0.379268 0.766906 0.322014 O\n0.032124 0.109376 0.824894 O\n0.575944 0.283014 0.674450 O\n0.083873 0.419227 0.424295 O\n0.553727 0.644394 0.055403 O\n0.524024 0.973250 0.076140 O\n0.902196 0.954579 0.700142 O\n0.692095 0.740971 0.862301 O\n0.355606 0.446273 0.944597 O\n0.229071 0.624846 0.177855 O\n0.054967 0.746959 0.444378 O\n0.259029 0.307905 0.137699 O\n0.377146 0.428439 0.450013 O\n0.253040 0.945033 0.555622 O\n0.684804 0.781453 0.344161 O\n0.916413 0.650253 0.637705 O\n0.890624 0.967876 0.175106 O\n0.375154 0.770929 0.822145 O\n0.036619 0.768729 0.950003 O\n0.719616 0.132228 0.917110 O\n0.026750 0.475976 0.923860 O\n0.233094 0.620732 0.677986 O\n0.045421 0.097804 0.299858 O\n0.349747 0.083587 0.362295 O\n0.218547 0.315196 0.655839 O\n0.867772 0.280384 0.082890 O\n0.716986 0.424056 0.325550 O\n0.580773 0.916127 0.575705 O\n0.231271 0.963381 0.049997 O\n0.923440 0.609929 0.155985 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
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"Cu",
"Te",
"O"
],
"chemical_system": "Cu-Mg-O-Te",
"density": 5.190356824646691,
"density_atomic": 0.08636620857969608,
"volume": 694.7161509890045,
"volume_molar": 6.972797415835331,
"formula_full": "Mg8 Cu10 Te6 O36",
"formula_reduced": "Mg4Cu5(TeO6)3",
"formula_anonymous": "A3B4C5D18",
"energy": -353.29509672,
"energy_per_atom": -5.888251612,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:27.960000Z",
"spacegroup": 15
},
{
"id": "mp-1224458",
"created_at": "2022-09-04T14:41:36.080499Z",
"structure_string": "Ho2 Mn12 Ga1 Ge11\n1.0\n-2.585654 -4.478483 -0.000001\n-5.172667 0.000785 0.000000\n-0.000001 -0.000003 -16.230774\nHo Mn Ga Ge\n2 12 1 11\ndirect\n0.999979 0.000000 0.000664 Ho\n0.999977 0.000000 0.499938 Ho\n0.499994 0.499993 0.124436 Mn\n0.499989 0.499997 0.625348 Mn\n0.499999 0.000000 0.124428 Mn\n0.499994 0.000000 0.625351 Mn\n0.999987 0.500007 0.124436 Mn\n0.999986 0.500003 0.625348 Mn\n0.499990 0.499995 0.375237 Mn\n0.499991 0.499997 0.874616 Mn\n0.499995 0.000000 0.375232 Mn\n0.499995 0.000000 0.874617 Mn\n0.999986 0.500005 0.375237 Mn\n0.999988 0.500003 0.874616 Mn\n0.999997 0.000000 0.172880 Ga\n0.666659 0.666626 0.500024 Ge\n0.666683 0.666594 0.000516 Ge\n0.333278 0.333406 0.000516 Ge\n0.333285 0.333374 0.500024 Ge\n0.666664 0.666603 0.248862 Ge\n0.666649 0.666647 0.749973 Ge\n0.333267 0.333397 0.248862 Ge\n0.333296 0.333353 0.749973 Ge\n0.999990 0.000000 0.671901 Ge\n0.999992 0.000000 0.328656 Ge\n0.999991 0.000000 0.828310 Ge\n",
"nsites": 26,
"nelements": 4,
"elements": [
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"Mn",
"Ga",
"Ge"
],
"chemical_system": "Ga-Ge-Ho-Mn",
"density": 8.204347885068243,
"density_atomic": 0.0691433816495664,
"volume": 376.0302053459522,
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"formula_full": "Ho2 Mn12 Ga1 Ge11",
"formula_reduced": "Ho2Mn12GaGe11",
"formula_anonymous": "AB2C11D12",
"energy": -181.09766277,
"energy_per_atom": -6.965294721923077,
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"updated_at": "2021-11-28T01:35:30.512000Z",
"spacegroup": 183
},
{
"id": "mp-1228661",
"created_at": "2022-09-04T14:41:36.084451Z",
"structure_string": "B4 Mo2 Ru2\n1.0\n2.972997 0.000000 0.000000\n0.000000 4.570193 0.000000\n0.000000 0.000000 6.013629\nB Mo Ru\n4 2 2\ndirect\n0.000000 0.634209 0.529959 B\n0.000000 0.365791 0.029959 B\n0.500000 0.834480 0.472472 B\n0.500000 0.165520 0.972472 B\n0.000000 0.120607 0.679775 Mo\n0.000000 0.879393 0.179775 Mo\n0.500000 0.373343 0.317794 Ru\n0.500000 0.626657 0.817794 Ru\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "B-Mo-Ru",
"density": 8.88642699649935,
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"volume": 81.70820001152478,
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"formula_full": "B4 Mo2 Ru2",
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"energy": -69.35117099,
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"updated_at": "2021-11-28T01:35:30.092000Z",
"spacegroup": 26
},
{
"id": "mp-752540",
"created_at": "2022-09-04T14:41:36.086673Z",
"structure_string": "Li4 Mn4 C8 O24\n1.0\n-1.866191 0.000380 4.590840\n11.381662 -0.000823 5.670039\n-0.000750 7.915430 0.000357\nLi Mn C O\n4 4 8 24\ndirect\n0.032556 0.305276 0.050098 Li\n0.533496 0.805324 0.049964 Li\n0.216387 0.444665 0.549983 Li\n0.717767 0.944708 0.550121 Li\n0.502285 0.506437 0.998348 Mn\n0.247357 0.743667 0.498291 Mn\n0.003430 0.006498 0.998412 Mn\n0.746740 0.243691 0.498255 Mn\n0.810557 0.059344 0.262432 C\n0.310313 0.559321 0.262312 C\n0.939559 0.190613 0.762230 C\n0.439849 0.690684 0.762291 C\n0.525360 0.316644 0.244801 C\n0.026118 0.816544 0.244985 C\n0.723494 0.433361 0.745017 C\n0.224727 0.933356 0.744892 C\n0.072020 0.040361 0.236412 O\n0.571767 0.540163 0.236213 O\n0.678131 0.209647 0.736361 O\n0.178334 0.709792 0.736247 O\n0.665873 0.053142 0.125947 O\n0.165536 0.553213 0.125802 O\n0.084169 0.196829 0.625738 O\n0.584575 0.696820 0.625798 O\n0.712154 0.079418 0.408704 O\n0.212146 0.579384 0.408597 O\n0.037975 0.170577 0.908560 O\n0.537941 0.670616 0.908583 O\n0.787126 0.289070 0.251556 O\n0.287794 0.788846 0.251458 O\n0.461787 0.461195 0.751413 O\n0.963042 0.960967 0.751600 O\n0.405129 0.312762 0.393161 O\n0.905761 0.812717 0.393301 O\n0.843990 0.437376 0.893231 O\n0.344875 0.937259 0.893206 O\n0.402189 0.342844 0.109729 O\n0.902664 0.842975 0.110051 O\n0.847071 0.406759 0.610118 O\n0.347959 0.907134 0.609741 O\n",
"nsites": 40,
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"elements": [
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"C",
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],
"chemical_system": "C-Li-Mn-O",
"density": 2.429257634078364,
"density_atomic": 0.08042652647317805,
"volume": 497.34834704492494,
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"formula_full": "Li4 Mn4 C8 O24",
"formula_reduced": "LiMn(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -314.49579669,
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"total_magnetization": 1.88e-05,
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"updated_at": "2021-11-28T01:35:31.857000Z",
"spacegroup": 4
},
{
"id": "mp-1075499",
"created_at": "2022-09-04T14:41:36.562401Z",
"structure_string": "Mg10 Si12\n1.0\n4.927510 0.000000 0.000000\n1.031004 6.390318 0.000000\n2.289993 0.202678 13.656835\nMg Si\n10 12\ndirect\n0.814411 0.000062 0.001481 Mg\n0.943460 0.567750 0.527812 Mg\n0.212859 0.131003 0.401651 Mg\n0.948248 0.070415 0.633755 Mg\n0.412878 0.798323 0.907746 Mg\n0.160627 0.288455 0.080986 Mg\n0.508951 0.624810 0.366270 Mg\n0.442040 0.318253 0.574363 Mg\n0.501108 0.303314 0.863743 Mg\n0.343187 0.791313 0.144840 Mg\n0.629242 0.452939 0.039799 Si\n0.951607 0.608172 0.918663 Si\n0.388630 0.757440 0.563284 Si\n0.699638 0.970430 0.467838 Si\n0.771322 0.988621 0.196871 Si\n0.056680 0.150357 0.823328 Si\n0.531463 0.603707 0.716952 Si\n0.078705 0.437877 0.274338 Si\n0.645782 0.360132 0.214919 Si\n0.026978 0.497367 0.748573 Si\n0.438272 0.978727 0.712577 Si\n0.993805 0.804321 0.323731 Si\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.239927428208826,
"density_atomic": 0.051159069144291094,
"volume": 430.0312802398792,
"volume_molar": 11.771404094579813,
"formula_full": "Mg10 Si12",
"formula_reduced": "Mg5Si6",
"formula_anonymous": "A5B6",
"energy": -77.47964354999999,
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"spacegroup": 1
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{
"id": "mp-780287",
"created_at": "2022-09-04T14:41:36.100360Z",
"structure_string": "Li6 Mn4 Si4 O16\n1.0\n10.808099 0.000000 0.000000\n0.000000 5.275805 0.000000\n0.000000 0.105323 6.328374\nLi Mn Si O\n6 4 4 16\ndirect\n0.833471 0.544695 0.751988 Li\n0.333471 0.455305 0.248012 Li\n0.670583 0.045147 0.241082 Li\n0.170750 0.967071 0.240575 Li\n0.670750 0.032929 0.759425 Li\n0.170583 0.954853 0.758918 Li\n0.582659 0.436561 0.493721 Mn\n0.082659 0.563439 0.506279 Mn\n0.417759 0.069853 0.981862 Mn\n0.917759 0.930147 0.018138 Mn\n0.918337 0.055348 0.509182 Si\n0.418337 0.944652 0.490818 Si\n0.575617 0.561786 0.998514 Si\n0.075617 0.438214 0.001486 Si\n0.339758 0.006726 0.701448 O\n0.842631 0.939245 0.715620 O\n0.936134 0.363657 0.538663 O\n0.563108 0.060144 0.504148 O\n0.436134 0.636343 0.461337 O\n0.063108 0.939856 0.495852 O\n0.839758 0.993274 0.298552 O\n0.342631 0.060755 0.284380 O\n0.149700 0.546407 0.216923 O\n0.643135 0.435722 0.213672 O\n0.434285 0.462926 0.996839 O\n0.934285 0.537074 0.003161 O\n0.589446 0.873708 0.001107 O\n0.089446 0.126292 0.998893 O\n0.649700 0.453593 0.783077 O\n0.143135 0.564278 0.786328 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.8978352702489376,
"density_atomic": 0.08313637192001615,
"volume": 360.8528891405365,
"volume_molar": 7.243689640189954,
"formula_full": "Li6 Mn4 Si4 O16",
"formula_reduced": "Li3Mn2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -226.70866993,
"energy_per_atom": -7.5569556643333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.04466993,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9995654,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.010000Z",
"spacegroup": 4
},
{
"id": "mp-1028064",
"created_at": "2022-09-04T14:41:36.104771Z",
"structure_string": "Mg14 Mn1 Nb1\n1.0\n6.334217 0.062817 0.000000\n-3.112708 5.391367 0.000000\n0.000000 0.000000 10.026513\nMg Mn Nb\n14 1 1\ndirect\n0.167186 0.333592 0.625000 Mg\n0.166997 0.833498 0.625000 Mg\n0.663569 0.334190 0.125000 Mg\n0.665592 0.332780 0.625000 Mg\n0.663569 0.829378 0.125000 Mg\n0.665592 0.832811 0.625000 Mg\n0.328398 0.162472 0.365792 Mg\n0.328398 0.162472 0.884208 Mg\n0.328398 0.665927 0.365792 Mg\n0.328398 0.665927 0.884208 Mg\n0.841358 0.170679 0.368884 Mg\n0.841358 0.170679 0.881116 Mg\n0.841737 0.670869 0.371213 Mg\n0.841737 0.670869 0.878787 Mg\n0.169848 0.334924 0.125000 Mn\n0.157869 0.828934 0.125000 Nb\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mn",
"Nb"
],
"chemical_system": "Mg-Mn-Nb",
"density": 2.353691096581794,
"density_atomic": 0.0464620863243618,
"volume": 344.3668002401047,
"volume_molar": 12.961408400729452,
"formula_full": "Mg14 Mn1 Nb1",
"formula_reduced": "Mg14MnNb",
"formula_anonymous": "ABC14",
"energy": -39.83369408,
"energy_per_atom": -2.48960588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.83369408,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2499822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.605000Z",
"spacegroup": 38
},
{
"id": "mp-1220396",
"created_at": "2022-09-04T14:41:36.109971Z",
"structure_string": "Nb2 Mo2 Se6\n1.0\n3.400239 0.000000 0.000000\n0.000000 6.652061 0.000000\n0.000000 2.418376 8.898797\nNb Mo Se\n2 2 6\ndirect\n0.250000 0.682520 0.000342 Nb\n0.750000 0.317480 0.999658 Nb\n0.250000 0.891496 0.623239 Mo\n0.750000 0.108504 0.376761 Mo\n0.250000 0.025905 0.164876 Se\n0.750000 0.974095 0.835124 Se\n0.250000 0.487941 0.792765 Se\n0.750000 0.512059 0.207235 Se\n0.250000 0.271347 0.513065 Se\n0.750000 0.728653 0.486935 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Mo",
"Se"
],
"chemical_system": "Mo-Nb-Se",
"density": 7.024455861410876,
"density_atomic": 0.049682453286594666,
"volume": 201.27830528647027,
"volume_molar": 12.121262863693762,
"formula_full": "Nb2 Mo2 Se6",
"formula_reduced": "NbMoSe3",
"formula_anonymous": "ABC3",
"energy": -72.24556575999999,
"energy_per_atom": -7.2245565759999995,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -69.41356576,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.002108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.545000Z",
"spacegroup": 11
}
]
}