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{
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"results": [
{
"id": "mp-675846",
"created_at": "2022-09-04T14:40:18.248596Z",
"structure_string": "Ca5 Th1 F14\n1.0\n3.895134 0.000000 0.000000\n-1.915362 3.482891 0.000000\n-0.110440 -0.258337 19.778710\nCa Th F\n5 1 14\ndirect\n0.035170 0.018294 0.994814 Ca\n0.038828 0.998680 0.514801 Ca\n0.386940 0.642241 0.831079 Ca\n0.714035 0.318137 0.673055 Ca\n0.707516 0.401481 0.155701 Ca\n0.367662 0.701505 0.334396 Th\n0.048813 0.980552 0.871189 F\n0.717346 0.308294 0.791784 F\n0.362996 0.661671 0.470667 F\n0.381823 0.651717 0.713114 F\n0.047386 0.984640 0.634842 F\n0.717912 0.420805 0.267951 F\n0.708219 0.332438 0.555091 F\n0.683511 0.327436 0.382052 F\n0.037514 0.056400 0.117595 F\n0.011032 0.974534 0.401565 F\n0.045997 0.071527 0.287819 F\n0.374031 0.734741 0.204053 F\n0.368045 0.690750 0.034595 F\n0.698555 0.350826 0.957170 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"Th",
"F"
],
"chemical_system": "Ca-F-Th",
"density": 4.322118073632017,
"density_atomic": 0.07453662892745291,
"volume": 268.32445051232673,
"volume_molar": 8.07943805167443,
"formula_full": "Ca5 Th1 F14",
"formula_reduced": "Ca5ThF14",
"formula_anonymous": "AB5C14",
"energy": -127.41119906,
"energy_per_atom": -6.370559953,
"energy_above_hull": null,
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"energy_uncorrected": -120.94319905999998,
"band_gap": 4.84,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.47e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.400000Z",
"spacegroup": 1
},
{
"id": "mp-685907",
"created_at": "2022-09-04T14:40:18.344820Z",
"structure_string": "Cd16 Bi8 O28\n1.0\n9.266824 0.000000 0.000000\n3.930004 9.654539 0.000000\n4.347615 0.247171 9.671977\nCd Bi O\n16 8 28\ndirect\n0.008675 0.103188 0.406684 Cd\n0.046906 0.467924 0.212948 Cd\n0.364146 0.101645 0.128792 Cd\n0.184285 0.856812 0.142802 Cd\n0.217614 0.630125 0.344440 Cd\n0.505421 0.380486 0.110555 Cd\n0.376940 0.324209 0.852006 Cd\n0.322261 0.608662 0.632935 Cd\n0.577487 0.134585 0.589000 Cd\n0.386843 0.869801 0.445184 Cd\n0.591190 0.410223 0.378763 Cd\n0.276928 0.950569 0.745541 Cd\n0.955637 0.265445 0.090362 Cd\n0.483090 0.614169 0.882158 Cd\n0.633413 0.877606 0.864122 Cd\n0.013074 0.835746 0.565984 Cd\n0.227913 0.268911 0.479134 Bi\n0.046204 0.753174 0.943549 Bi\n0.732107 0.041987 0.227155 Bi\n0.620788 0.686314 0.163536 Bi\n0.761230 0.388067 0.608665 Bi\n0.802614 0.146931 0.856094 Bi\n0.733185 0.736582 0.529760 Bi\n0.951909 0.513036 0.790470 Bi\n0.962147 0.056776 0.230962 O\n0.990728 0.328437 0.411275 O\n0.191430 0.284717 0.058278 O\n0.268319 0.420892 0.283964 O\n0.282318 0.081752 0.366118 O\n0.314761 0.139057 0.667865 O\n0.485317 0.600128 0.101885 O\n0.196977 0.552770 0.857460 O\n0.554802 0.214668 0.376361 O\n0.756209 0.229750 0.058435 O\n0.434124 0.882989 0.087651 O\n0.429662 0.648445 0.389500 O\n0.497915 0.383545 0.613635 O\n0.571225 0.101895 0.916038 O\n0.264098 0.806329 0.924461 O\n0.475672 0.750076 0.626685 O\n0.795149 0.467192 0.205616 O\n0.587253 0.376774 0.867102 O\n0.651884 0.869347 0.371346 O\n0.798633 0.168895 0.612979 O\n0.040300 0.690287 0.149827 O\n0.721183 0.907557 0.628471 O\n0.725912 0.647450 0.757609 O\n0.958534 0.328808 0.696293 O\n0.900060 0.960939 0.999145 O\n0.830507 0.713895 0.943191 O\n0.094647 0.589932 0.596493 O\n0.106373 0.841497 0.727718 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Cd",
"Bi",
"O"
],
"chemical_system": "Bi-Cd-O",
"density": 7.519352076336967,
"density_atomic": 0.060093241711318496,
"volume": 865.321931704108,
"volume_molar": 10.021327837379319,
"formula_full": "Cd16 Bi8 O28",
"formula_reduced": "Cd4Bi2O7",
"formula_anonymous": "A2B4C7",
"energy": -253.71082247,
"energy_per_atom": -4.879054278269231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.47482247,
"band_gap": 0.5824000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017442,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.773000Z",
"spacegroup": 1
},
{
"id": "mp-1076862",
"created_at": "2022-09-04T14:40:18.420037Z",
"structure_string": "Sr8 Ca24 Mn20 Fe12 O80\n1.0\n0.000726 0.007292 10.957552\n11.143331 0.003800 0.000732\n-5.567095 15.555059 -5.469092\nSr Ca Mn Fe O\n8 24 20 12 80\ndirect\n0.309271 0.560468 0.610258 Sr\n0.808274 0.058836 0.610719 Sr\n0.199742 0.441576 0.892577 Sr\n0.059232 0.298901 0.609357 Sr\n0.058290 0.801681 0.610532 Sr\n0.559364 0.300931 0.610712 Sr\n0.448884 0.199572 0.890447 Sr\n0.946422 0.198281 0.385313 Sr\n0.304694 0.064529 0.108121 Ca\n0.306043 0.059479 0.604091 Ca\n0.306856 0.565961 0.109516 Ca\n0.805267 0.062039 0.105465 Ca\n0.806571 0.563044 0.107659 Ca\n0.807172 0.561356 0.606186 Ca\n0.199132 0.436546 0.390584 Ca\n0.198500 0.935029 0.390912 Ca\n0.200264 0.937877 0.896393 Ca\n0.695099 0.436335 0.391238 Ca\n0.701034 0.438041 0.895615 Ca\n0.698095 0.935260 0.391067 Ca\n0.700665 0.938248 0.893538 Ca\n0.057839 0.295376 0.109299 Ca\n0.056323 0.793337 0.107271 Ca\n0.555874 0.293856 0.108564 Ca\n0.556523 0.794451 0.108436 Ca\n0.558029 0.794610 0.606024 Ca\n0.449818 0.206234 0.390620 Ca\n0.448635 0.705897 0.391927 Ca\n0.451578 0.707874 0.895958 Ca\n0.951448 0.205226 0.895063 Ca\n0.947254 0.704715 0.390009 Ca\n0.948867 0.707555 0.894452 Ca\n0.004951 0.999341 0.498351 Mn\n0.002256 0.499508 0.496252 Mn\n0.256502 0.250933 0.002888 Mn\n0.253380 0.247924 0.495612 Mn\n0.112443 0.093317 0.246953 Mn\n0.113612 0.095080 0.755458 Mn\n0.109693 0.598404 0.249418 Mn\n0.109258 0.602357 0.751399 Mn\n0.606563 0.096277 0.249402 Mn\n0.609915 0.094403 0.749262 Mn\n0.607486 0.597574 0.249288 Mn\n0.616127 0.605414 0.753517 Mn\n0.359214 0.403499 0.248306 Mn\n0.366972 0.404905 0.751858 Mn\n0.358168 0.901008 0.249630 Mn\n0.363566 0.901020 0.750954 Mn\n0.857581 0.406687 0.248139 Mn\n0.860092 0.406443 0.752881 Mn\n0.858663 0.898470 0.246954 Mn\n0.859121 0.898316 0.752439 Mn\n0.007193 0.002564 0.002288 Fe\n0.005957 0.500377 0.001990 Fe\n0.506385 0.000821 0.002548 Fe\n0.502482 0.998399 0.496779 Fe\n0.506932 0.500975 0.002696 Fe\n0.503045 0.497192 0.494901 Fe\n0.256100 0.752465 0.002150 Fe\n0.252988 0.748857 0.497213 Fe\n0.756695 0.250423 0.001637 Fe\n0.753068 0.249511 0.497577 Fe\n0.756122 0.750330 0.000825 Fe\n0.752624 0.747372 0.496390 Fe\n0.127847 0.117767 0.489364 O\n0.125440 0.122637 0.987630 O\n0.119773 0.619091 0.486622 O\n0.123006 0.625383 0.992835 O\n0.621447 0.119221 0.485716 O\n0.628413 0.119783 0.993534 O\n0.623460 0.619852 0.487809 O\n0.624958 0.620392 0.989001 O\n0.137764 0.378680 0.015178 O\n0.132818 0.376981 0.504179 O\n0.136400 0.881588 0.012250 O\n0.131716 0.880344 0.504654 O\n0.637106 0.381218 0.014477 O\n0.637152 0.381896 0.509599 O\n0.634865 0.878454 0.012664 O\n0.629873 0.874026 0.506095 O\n0.370341 0.118325 0.486980 O\n0.372560 0.119138 0.992591 O\n0.373038 0.618218 0.487312 O\n0.378876 0.623628 0.994008 O\n0.874134 0.115912 0.489667 O\n0.874097 0.117796 0.987230 O\n0.871913 0.617242 0.487687 O\n0.873645 0.617610 0.988428 O\n0.385855 0.382812 0.016603 O\n0.380252 0.375254 0.503729 O\n0.385931 0.883204 0.012274 O\n0.382158 0.881603 0.509324 O\n0.885704 0.382019 0.012028 O\n0.880721 0.383429 0.505088 O\n0.887064 0.882935 0.014003 O\n0.881283 0.877238 0.501950 O\n0.085845 0.099404 0.131909 O\n0.077332 0.079514 0.634105 O\n0.079909 0.593452 0.135131 O\n0.069722 0.584231 0.633248 O\n0.579793 0.094087 0.136334 O\n0.577115 0.084942 0.633877 O\n0.579673 0.594781 0.135652 O\n0.576339 0.589022 0.635096 O\n0.448711 0.402002 0.365711 O\n0.446081 0.410808 0.867900 O\n0.441496 0.906059 0.364381 O\n0.450288 0.910900 0.866275 O\n0.942258 0.414072 0.361809 O\n0.944622 0.405215 0.866018 O\n0.944021 0.909998 0.362608 O\n0.944916 0.904055 0.866549 O\n0.326380 0.285150 0.129290 O\n0.325490 0.295316 0.632726 O\n0.329896 0.792637 0.135923 O\n0.322752 0.797652 0.633593 O\n0.832021 0.290909 0.136209 O\n0.824715 0.301016 0.635602 O\n0.828463 0.786258 0.134278 O\n0.823655 0.796010 0.634098 O\n0.192011 0.207795 0.366258 O\n0.196822 0.210147 0.874260 O\n0.192516 0.707372 0.364551 O\n0.196791 0.709953 0.867325 O\n0.689750 0.207012 0.363943 O\n0.690494 0.206577 0.864134 O\n0.693647 0.706426 0.363342 O\n0.699675 0.714694 0.867159 O\n0.427298 0.071666 0.249299 O\n0.429342 0.066287 0.742888 O\n0.429655 0.578478 0.249833 O\n0.442157 0.576967 0.758332 O\n0.925025 0.056452 0.239678 O\n0.931135 0.065897 0.758030 O\n0.923180 0.575952 0.248509 O\n0.927399 0.575673 0.751808 O\n0.172282 0.432920 0.249804 O\n0.189270 0.442079 0.751147 O\n0.180234 0.920339 0.248957 O\n0.191440 0.928763 0.759566 O\n0.677458 0.426625 0.248942 O\n0.685546 0.436788 0.758983 O\n0.676194 0.927503 0.250033 O\n0.675369 0.923185 0.750507 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.1178499941549465,
"density_atomic": 0.07578926195762342,
"volume": 1900.0053078827411,
"volume_molar": 7.945902367234031,
"formula_full": "Sr8 Ca24 Mn20 Fe12 O80",
"formula_reduced": "Sr2Ca6Mn5Fe3O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1096.53814765,
"energy_per_atom": -7.614848247569444,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:50.665000Z",
"spacegroup": 1
},
{
"id": "mp-672127",
"created_at": "2022-09-04T14:40:18.583924Z",
"structure_string": "Ti2 P4 S12\n1.0\n0.000000 5.753071 10.640420\n4.081843 0.000000 10.640420\n4.081843 5.753071 0.000000\nTi P S\n2 4 12\ndirect\n0.847213 0.851205 0.151408 Ti\n0.101298 0.102104 0.405477 Ti\n0.524214 0.850579 0.350812 P\n0.891673 0.980879 0.740584 P\n0.973321 0.897963 0.398552 P\n0.850457 0.524909 0.272415 P\n0.128528 0.724261 0.828157 S\n0.723370 0.132329 0.324562 S\n0.535165 0.011023 0.420413 S\n0.011100 0.529377 0.040338 S\n0.203901 0.835777 0.243879 S\n0.830589 0.209776 0.712634 S\n0.915620 0.315622 0.161443 S\n0.307145 0.920096 0.614676 S\n0.642803 0.089425 0.941182 S\n0.089773 0.640814 0.335843 S\n0.420683 0.928254 0.117588 S\n0.916922 0.434696 0.530959 S\n",
"nsites": 18,
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"elements": [
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"P",
"S"
],
"chemical_system": "P-S-Ti",
"density": 2.0083308423668016,
"density_atomic": 0.03601867299182342,
"volume": 499.74078734344744,
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"formula_full": "Ti2 P4 S12",
"formula_reduced": "Ti(PS3)2",
"formula_anonymous": "AB2C6",
"energy": -103.32367519,
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"total_magnetization": 8.91e-05,
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"updated_at": "2021-11-28T01:35:01.456000Z",
"spacegroup": 1
},
{
"id": "mp-1238838",
"created_at": "2022-09-04T14:40:18.594150Z",
"structure_string": "Ti4 Cr4 Cu4 S16\n1.0\n6.328218 -0.025459 0.547520\n-0.082448 7.219691 1.113205\n-0.041468 -0.070439 12.185628\nTi Cr Cu S\n4 4 4 16\ndirect\n0.140637 0.701722 0.703168 Ti\n0.856752 0.296076 0.298937 Ti\n0.776059 0.110259 0.999384 Ti\n0.366292 0.559039 0.294554 Ti\n0.242218 0.881870 0.999198 Cr\n0.631290 0.440862 0.706889 Cr\n0.375069 0.047625 0.292168 Cr\n0.633067 0.955357 0.703570 Cr\n0.126561 0.199723 0.703167 Cu\n0.870767 0.801985 0.295350 Cu\n0.254419 0.373800 0.994839 Cu\n0.746009 0.627518 0.001503 Cu\n0.104258 0.654566 0.892553 S\n0.889078 0.347795 0.110400 S\n0.100819 0.147087 0.893453 S\n0.904486 0.848249 0.104998 S\n0.188505 0.784374 0.368511 S\n0.805395 0.219310 0.634860 S\n0.190904 0.280609 0.366784 S\n0.804735 0.712892 0.637010 S\n0.314296 0.972290 0.632626 S\n0.687797 0.027811 0.371638 S\n0.315149 0.461975 0.634774 S\n0.688523 0.537970 0.369582 S\n0.399177 0.096323 0.103272 S\n0.587078 0.906141 0.891552 S\n0.392438 0.608135 0.104565 S\n0.608221 0.398640 0.890694 S\n",
"nsites": 28,
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"elements": [
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"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Ti",
"density": 3.47578927779467,
"density_atomic": 0.050235642387720394,
"volume": 557.3731850365334,
"volume_molar": 11.987784914784035,
"formula_full": "Ti4 Cr4 Cu4 S16",
"formula_reduced": "TiCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -179.7128207,
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"updated_at": "2021-11-28T01:34:53.155000Z",
"spacegroup": 1
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{
"id": "mp-1046558",
"created_at": "2022-09-04T14:40:18.404742Z",
"structure_string": "Ba2 Ca2 Tl2 W3 O10\n1.0\n4.038644 0.000000 0.000000\n-0.011015 4.180930 0.000000\n-1.715027 -1.965001 19.722887\nBa Ca Tl W O\n2 2 2 3 10\ndirect\n0.856848 0.772452 0.681999 Ba\n0.147356 0.078353 0.320586 Ba\n0.040716 0.978374 0.095544 Ca\n0.964488 0.892752 0.905160 Ca\n0.275018 0.240521 0.555825 Tl\n0.720067 0.688030 0.445864 Tl\n0.576314 0.515567 0.178203 W\n0.430386 0.350630 0.822759 W\n0.503091 0.434207 0.000003 W\n0.066720 0.505593 0.155809 O\n0.617216 0.546917 0.276294 O\n0.567809 0.006007 0.160670 O\n0.222881 0.289599 0.436950 O\n0.503320 0.934225 0.999992 O\n0.437373 0.857101 0.839682 O\n0.391743 0.282846 0.724649 O\n0.938757 0.363329 0.844545 O\n0.763685 0.840473 0.564420 O\n0.003212 0.433148 0.000080 O\n",
"nsites": 19,
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"elements": [
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"Ca",
"Tl",
"W",
"O"
],
"chemical_system": "Ba-Ca-O-Tl-W",
"density": 7.355104332749478,
"density_atomic": 0.057052495529467284,
"volume": 333.0266244039511,
"volume_molar": 10.555437942043392,
"formula_full": "Ba2 Ca2 Tl2 W3 O10",
"formula_reduced": "Ba2Ca2Tl2W3O10",
"formula_anonymous": "A2B2C2D3E10",
"energy": -138.93274457,
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"energy_uncorrected": -118.74874457,
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"updated_at": "2021-11-28T01:34:55.366000Z",
"spacegroup": 1
},
{
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{
"id": "mp-705665",
"created_at": "2022-09-04T14:40:18.716176Z",
"structure_string": "Nd4 Mo31 O56\n1.0\n11.736151 -0.315887 11.630526\n5.076892 8.052766 5.042917\n-0.817965 -0.145517 12.441995\nNd Mo O\n4 31 56\ndirect\n0.300895 0.980474 0.495029 Nd\n0.553775 0.473525 0.988923 Nd\n0.798761 0.980706 0.507748 Nd\n0.032918 0.443404 0.014454 Nd\n0.007200 0.010745 0.141162 Mo\n0.024788 0.117357 0.372431 Mo\n0.250682 0.246745 0.147555 Mo\n0.141318 0.621763 0.132206 Mo\n0.015207 0.229667 0.871428 Mo\n0.502353 0.008284 0.143779 Mo\n0.001980 0.599784 0.651783 Mo\n0.255661 0.373597 0.375272 Mo\n0.155499 0.739139 0.353767 Mo\n0.256074 0.333510 0.644800 Mo\n0.526469 0.119769 0.371246 Mo\n0.130220 0.735902 0.628075 Mo\n0.410100 0.505767 0.348769 Mo\n0.385993 0.865442 0.133611 Mo\n0.400503 0.099059 0.856626 Mo\n0.390453 0.459167 0.635569 Mo\n0.756251 0.258247 0.140372 Mo\n0.151552 0.834100 0.855578 Mo\n0.510462 0.238136 0.875189 Mo\n0.506360 0.599281 0.642144 Mo\n0.277896 0.958332 0.869353 Mo\n0.765367 0.368895 0.368925 Mo\n0.656928 0.742374 0.337189 Mo\n0.754731 0.333167 0.644689 Mo\n0.635115 0.740684 0.621478 Mo\n0.898406 0.510026 0.357741 Mo\n0.883323 0.874824 0.129994 Mo\n0.905348 0.094660 0.851822 Mo\n0.893641 0.457177 0.632339 Mo\n0.649723 0.817068 0.869576 Mo\n0.769797 0.963479 0.874468 Mo\n0.082344 0.166118 0.990991 O\n0.221444 0.276625 -0.000064 O\n0.207412 0.075556 0.242369 O\n0.079922 0.457962 0.248910 O\n0.316574 0.392904 0.034152 O\n0.075496 0.426103 0.532398 O\n0.303709 0.188842 0.289742 O\n0.188182 0.813069 0.000796 O\n0.201205 0.015549 0.747204 O\n0.208129 0.561689 0.255479 O\n0.059128 0.409626 0.786795 O\n0.072918 0.954558 0.260933 O\n0.328186 0.179927 0.494049 O\n0.578191 0.161685 0.001806 O\n0.435677 0.343289 0.267819 O\n0.098894 0.892990 0.482910 O\n0.336825 0.125215 0.747584 O\n0.353624 0.677386 0.206587 O\n0.194929 0.518778 0.748337 O\n0.733447 0.276763 0.991371 O\n0.438397 0.312835 0.498832 O\n0.091022 0.908817 0.718266 O\n0.067498 0.693905 0.006412 O\n0.711158 0.081129 0.242922 O\n0.320941 0.650258 0.502709 O\n0.576668 0.461359 0.218091 O\n0.453557 0.257273 0.754686 O\n0.416175 0.868306 0.262119 O\n0.333186 0.632271 0.745771 O\n0.844955 0.376276 0.021370 O\n0.571189 0.432617 0.532188 O\n0.808575 0.188716 0.282146 O\n0.476932 0.776449 0.496635 O\n0.680772 0.827061 0.992662 O\n0.697348 0.003671 0.755346 O\n0.744969 0.564028 0.232231 O\n0.556225 0.418799 0.787421 O\n0.572526 0.960412 0.257640 O\n0.827840 0.171833 0.502233 O\n0.466101 0.755781 0.745972 O\n0.955146 0.329990 0.249943 O\n0.609695 0.887377 0.469263 O\n0.345714 0.938573 0.979090 O\n0.826347 0.133341 0.758039 O\n0.851844 0.687228 0.207674 O\n0.698500 0.517756 0.746400 O\n0.935861 0.311292 0.501938 O\n0.591604 0.906297 0.728634 O\n0.562816 0.693864 0.986079 O\n0.820307 0.661282 0.510656 O\n0.964315 0.251544 0.750175 O\n0.945095 0.844118 0.248658 O\n0.831992 0.623171 0.754440 O\n0.972633 0.770548 0.509407 O\n0.959779 0.754509 0.754540 O\n0.848736 0.936954 0.977875 O\n",
"nsites": 91,
"nelements": 3,
"elements": [
"Nd",
"Mo",
"O"
],
"chemical_system": "Mo-Nd-O",
"density": 5.7974374990481286,
"density_atomic": 0.07144206100432725,
"volume": 1273.7594453565405,
"volume_molar": 8.429405136611665,
"formula_full": "Nd4 Mo31 O56",
"formula_reduced": "Nd4Mo31O56",
"formula_anonymous": "A4B31C56",
"energy": -802.1804370599999,
"energy_per_atom": -8.815169638021978,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -664.44643706,
"band_gap": 1.003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 78.000008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.008000Z",
"spacegroup": 1
}
]
}