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{
"id": "mp-973974",
"created_at": "2022-09-04T14:41:23.281471Z",
"structure_string": "K3 Mo1\n1.0\n-3.020321 3.020321 5.354886\n3.020321 -3.020321 5.354886\n3.020321 3.020321 -5.354886\nK Mo\n3 1\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Mo\n",
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{
"id": "mp-1040167",
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"structure_string": "K1 Mg30 Sb1 O32\n1.0\n8.665448 0.000000 0.000000\n0.000000 8.665448 0.000000\n0.000000 0.000000 8.662576\nK Mg Sb O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.244418 0.244418 0.000000 Mg\n0.755582 0.244418 0.000000 Mg\n0.244418 0.755582 0.000000 Mg\n0.755582 0.755582 0.000000 Mg\n0.248586 0.248586 0.500000 Mg\n0.751414 0.248586 0.500000 Mg\n0.248586 0.751414 0.500000 Mg\n0.751414 0.751414 0.500000 Mg\n0.250475 0.000000 0.252081 Mg\n0.749525 0.000000 0.252081 Mg\n0.242833 0.500000 0.256001 Mg\n0.757167 0.500000 0.256001 Mg\n0.250475 0.000000 0.747919 Mg\n0.749525 0.000000 0.747919 Mg\n0.242833 0.500000 0.743999 Mg\n0.757167 0.500000 0.743999 Mg\n0.000000 0.250475 0.252081 Mg\n0.500000 0.242833 0.256001 Mg\n0.000000 0.749525 0.252081 Mg\n0.500000 0.757167 0.256001 Mg\n0.000000 0.250475 0.747919 Mg\n0.500000 0.242833 0.743999 Mg\n0.000000 0.749525 0.747919 Mg\n0.500000 0.757167 0.743999 Mg\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.273771 O\n0.500000 0.000000 0.256056 O\n0.000000 0.500000 0.256056 O\n0.500000 0.500000 0.263015 O\n0.000000 0.000000 0.726229 O\n0.500000 0.000000 0.743944 O\n0.000000 0.500000 0.743944 O\n0.500000 0.500000 0.736985 O\n0.250937 0.250937 0.248956 O\n0.749063 0.250937 0.248956 O\n0.250937 0.749063 0.248956 O\n0.749063 0.749063 0.248956 O\n0.250937 0.250937 0.751044 O\n0.749063 0.250937 0.751044 O\n0.250937 0.749063 0.751044 O\n0.749063 0.749063 0.751044 O\n0.272813 0.000000 0.000000 O\n0.727187 0.000000 0.000000 O\n0.241014 0.500000 0.000000 O\n0.758986 0.500000 0.000000 O\n0.254738 0.000000 0.500000 O\n0.745262 0.000000 0.500000 O\n0.249960 0.500000 0.500000 O\n0.750040 0.500000 0.500000 O\n0.000000 0.272813 0.000000 O\n0.500000 0.241014 0.000000 O\n0.000000 0.727187 0.000000 O\n0.500000 0.758986 0.000000 O\n0.000000 0.254738 0.500000 O\n0.500000 0.249960 0.500000 O\n0.000000 0.745262 0.500000 O\n0.500000 0.750040 0.500000 O\n",
"nsites": 64,
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"elements": [
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],
"chemical_system": "K-Mg-O-Sb",
"density": 3.5790242071898093,
"density_atomic": 0.09838998065405365,
"volume": 650.4727369042654,
"volume_molar": 6.120684972156145,
"formula_full": "K1 Mg30 Sb1 O32",
"formula_reduced": "KMg30SbO32",
"formula_anonymous": "ABC30D32",
"energy": -396.46274384,
"energy_per_atom": -6.1947303725,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.110000Z",
"spacegroup": 123
},
{
"id": "mp-755030",
"created_at": "2022-09-04T14:41:23.294111Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.203756 -0.000149 -0.003356\n2.445566 4.593296 0.003372\n-0.382472 0.636998 10.320833\nLi Mn B O\n2 4 4 12\ndirect\n0.837678 0.130404 0.425803 Li\n0.869597 0.162329 0.925802 Li\n0.159089 0.476773 0.375006 Mn\n0.500452 0.193539 0.132518 Mn\n0.523160 0.840927 0.875030 Mn\n0.806459 0.499554 0.632519 Mn\n0.170406 0.517486 0.875444 B\n0.480932 0.146400 0.620734 B\n0.482516 0.829597 0.375443 B\n0.853603 0.519071 0.120733 B\n0.087213 0.532298 0.188491 O\n0.216842 0.361959 0.560002 O\n0.163718 0.780207 0.884093 O\n0.428506 0.258107 0.906320 O\n0.506453 0.083306 0.341040 O\n0.219797 0.836282 0.384093 O\n0.734895 0.151532 0.608017 O\n0.467704 0.912791 0.688492 O\n0.848471 0.265108 0.108016 O\n0.741897 0.571496 0.406320 O\n0.638042 0.783160 0.060003 O\n0.916696 0.493549 0.841041 O\n",
"nsites": 22,
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"elements": [
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"B",
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],
"chemical_system": "B-Li-Mn-O",
"density": 3.156305146796952,
"density_atomic": 0.08918651894515461,
"volume": 246.674051865719,
"volume_molar": 6.752299373522275,
"formula_full": "Li2 Mn4 B4 O12",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -179.82007475999998,
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"updated_at": "2021-11-28T01:35:29.832000Z",
"spacegroup": 9
},
{
"id": "mp-1026737",
"created_at": "2022-09-04T14:41:23.295774Z",
"structure_string": "Rb1 Mg14 C1\n1.0\n6.650147 0.228235 0.000000\n-3.127416 5.416843 0.000000\n0.000000 0.000000 10.387989\nRb Mg C\n1 14 1\ndirect\n0.109631 0.304815 0.125000 Rb\n0.171711 0.335855 0.625000 Mg\n0.152477 0.826238 0.625000 Mg\n0.610877 0.304833 0.125000 Mg\n0.650313 0.330648 0.625000 Mg\n0.610877 0.806043 0.125000 Mg\n0.650313 0.819664 0.625000 Mg\n0.340122 0.158249 0.376794 Mg\n0.340122 0.158249 0.873206 Mg\n0.340122 0.681874 0.376794 Mg\n0.340122 0.681874 0.873206 Mg\n0.825037 0.162519 0.399210 Mg\n0.825037 0.162519 0.850790 Mg\n0.838294 0.669148 0.358943 Mg\n0.838294 0.669148 0.891057 Mg\n0.356650 0.928325 0.125000 C\n",
"nsites": 16,
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"elements": [
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"C"
],
"chemical_system": "C-Mg-Rb",
"density": 1.9047740471198684,
"density_atomic": 0.04192660372506968,
"volume": 381.619272214814,
"volume_molar": 14.363531087539792,
"formula_full": "Rb1 Mg14 C1",
"formula_reduced": "RbMg14C",
"formula_anonymous": "ABC14",
"energy": -27.33550176,
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"updated_at": "2021-11-28T01:35:18.484000Z",
"spacegroup": 38
},
{
"id": "mp-1402032",
"created_at": "2022-09-04T14:41:23.300040Z",
"structure_string": "Sb4 O10\n1.0\n3.840479 0.000000 0.000000\n0.000000 3.969378 0.000000\n0.000000 0.000000 12.972190\nSb O\n4 10\ndirect\n0.507887 0.500000 0.852030 Sb\n0.492113 0.000000 0.647970 Sb\n0.492113 0.000000 0.352030 Sb\n0.507887 0.500000 0.147970 Sb\n0.504759 0.000000 0.812060 O\n0.495241 0.500000 0.687940 O\n0.495241 0.500000 0.312060 O\n0.504759 0.000000 0.187940 O\n0.008497 0.500000 0.153558 O\n0.991503 0.000000 0.346442 O\n0.991503 0.000000 0.653558 O\n0.468369 0.000000 0.500000 O\n0.531631 0.500000 0.000000 O\n0.008497 0.500000 0.846442 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "O-Sb",
"density": 5.433191914964711,
"density_atomic": 0.07079570022447973,
"volume": 197.75212273639016,
"volume_molar": 8.506365133623842,
"formula_full": "Sb4 O10",
"formula_reduced": "Sb2O5",
"formula_anonymous": "A2B5",
"energy": -89.26675666,
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"total_magnetization": 1.79e-05,
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"updated_at": "2021-11-28T01:35:17.877000Z",
"spacegroup": 59
},
{
"id": "mp-1219546",
"created_at": "2022-09-04T14:41:23.303754Z",
"structure_string": "Re4 Se4 S4\n1.0\n1.723516 -5.390432 3.225410\n-7.062488 -0.135562 0.258303\n0.073575 0.057038 -6.726491\nRe Se S\n4 4 4\ndirect\n0.752952 0.490755 0.315377 Re\n0.247048 0.509245 0.684623 Re\n0.295386 0.498191 0.285936 Re\n0.704614 0.501809 0.714064 Re\n0.483499 0.218602 0.376969 Se\n0.516501 0.781398 0.623031 Se\n0.500465 0.719701 0.113890 Se\n0.499535 0.280299 0.886110 Se\n0.973604 0.668917 0.134456 S\n0.026396 0.331083 0.865544 S\n0.995175 0.268214 0.343668 S\n0.004825 0.731786 0.656332 S\n",
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"elements": [
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],
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"density": 7.704337868958245,
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"volume": 256.2532205822844,
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"formula_full": "Re4 Se4 S4",
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"spacegroup": 2
},
{
"id": "mp-757957",
"created_at": "2022-09-04T14:41:23.304559Z",
"structure_string": "Li4 Mn4 C4 O16\n1.0\n5.301242 0.000000 0.000000\n0.000000 6.488349 0.000000\n0.000000 1.902237 9.923565\nLi Mn C O\n4 4 4 16\ndirect\n0.670564 0.849943 0.822764 Li\n0.829436 0.849943 0.322764 Li\n0.170564 0.150057 0.677236 Li\n0.329436 0.150057 0.177236 Li\n0.378184 0.582699 0.642157 Mn\n0.878184 0.417301 0.857843 Mn\n0.121816 0.582699 0.142157 Mn\n0.621816 0.417301 0.357843 Mn\n0.217476 0.795430 0.918069 C\n0.282524 0.795430 0.418069 C\n0.717476 0.204570 0.581931 C\n0.782524 0.204570 0.081931 C\n0.283376 0.899232 0.805451 O\n0.216624 0.899232 0.305451 O\n0.981594 0.734800 0.950062 O\n0.518406 0.734800 0.450062 O\n0.120499 0.733513 0.514282 O\n0.672393 0.594562 0.740299 O\n0.379501 0.733513 0.014282 O\n0.827607 0.594562 0.240299 O\n0.172393 0.405438 0.759701 O\n0.620499 0.266487 0.985718 O\n0.327607 0.405438 0.259701 O\n0.879501 0.266487 0.485718 O\n0.481594 0.265200 0.549938 O\n0.018406 0.265200 0.049938 O\n0.783376 0.100768 0.694549 O\n0.716624 0.100768 0.194549 O\n",
"nsites": 28,
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"elements": [
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"density": 2.6832055739373204,
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"volume": 341.3340004750614,
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"formula_full": "Li4 Mn4 C4 O16",
"formula_reduced": "LiMnCO4",
"formula_anonymous": "ABCD4",
"energy": -215.82565497,
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{
"id": "mp-1262161",
"created_at": "2022-09-04T14:41:23.305333Z",
"structure_string": "Na4 Ca4 Ga4 Si8 O28\n1.0\n7.228184 0.000000 0.000000\n0.000000 10.554863 0.000000\n0.000000 0.000000 9.468549\nNa Ca Ga Si O\n4 4 4 8 28\ndirect\n0.392693 0.681153 0.763399 Na\n0.107307 0.818847 0.263399 Na\n0.892693 0.318847 0.236601 Na\n0.607307 0.181153 0.736601 Na\n0.471026 0.230092 0.138501 Ca\n0.028974 0.269908 0.638501 Ca\n0.971026 0.769908 0.861499 Ca\n0.528974 0.730092 0.361499 Ca\n0.898883 0.021197 0.109077 Ga\n0.101117 0.521197 0.390923 Ga\n0.398883 0.978803 0.890923 Ga\n0.601117 0.478803 0.609077 Ga\n0.673758 0.101976 0.410957 Si\n0.731244 0.890935 0.614254 Si\n0.826242 0.398024 0.910957 Si\n0.768756 0.609065 0.114254 Si\n0.231244 0.109065 0.385746 Si\n0.173758 0.898024 0.589043 Si\n0.268756 0.390935 0.885746 Si\n0.326242 0.601976 0.089043 Si\n0.166401 0.051223 0.540713 O\n0.171299 0.038468 0.244099 O\n0.277329 0.817634 0.469843 O\n0.291328 0.164253 0.785211 O\n0.134915 0.254551 0.403079 O\n0.047243 0.355696 0.890201 O\n0.255346 0.622553 0.251201 O\n0.452757 0.144304 0.390201 O\n0.244654 0.877447 0.751201 O\n0.222671 0.682366 0.969843 O\n0.208672 0.335747 0.285211 O\n0.328701 0.461532 0.744099 O\n0.365085 0.245449 0.903079 O\n0.333599 0.448777 0.040713 O\n0.666401 0.948777 0.459287 O\n0.671299 0.961532 0.755901 O\n0.634915 0.745449 0.596921 O\n0.791328 0.835747 0.214789 O\n0.777329 0.182366 0.530157 O\n0.755346 0.377447 0.748799 O\n0.547243 0.644304 0.109799 O\n0.744654 0.122553 0.248799 O\n0.952757 0.855696 0.609799 O\n0.865085 0.754551 0.096921 O\n0.828701 0.538468 0.255901 O\n0.708672 0.664253 0.714789 O\n0.722671 0.317634 0.030157 O\n0.833599 0.551223 0.959287 O\n",
"nsites": 48,
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"elements": [
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],
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"density": 2.767254665748821,
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"formula_full": "Na4 Ca4 Ga4 Si8 O28",
"formula_reduced": "NaCaGaSi2O7",
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"spacegroup": 19
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{
"id": "mp-1182026",
"created_at": "2022-09-04T14:41:23.314436Z",
"structure_string": "Cd2 Br12 N8\n1.0\n6.056127 -9.428197 0.000000\n6.056127 9.428197 0.000000\n-8.621718 0.000000 7.157761\nCd Br N\n2 12 8\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.453664 0.343100 0.778986 Br\n0.778986 0.453664 0.343100 Br\n0.343100 0.778986 0.453664 Br\n0.278986 0.843100 0.953664 Br\n0.953664 0.278986 0.843100 Br\n0.843100 0.953664 0.278986 Br\n0.546336 0.656900 0.221014 Br\n0.221014 0.546336 0.656900 Br\n0.656900 0.221014 0.546336 Br\n0.721014 0.156900 0.046336 Br\n0.046336 0.721014 0.156900 Br\n0.156900 0.046336 0.721014 Br\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n0.639458 0.860542 0.250000 N\n0.250000 0.639458 0.860542 N\n0.860542 0.250000 0.639458 N\n0.750000 0.360542 0.139458 N\n0.139458 0.750000 0.360542 N\n0.360542 0.139458 0.750000 N\n",
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"formula_full": "Cd2 Br12 N8",
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"spacegroup": 167
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{
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"structure_string": "Li4 Mn4 O8\n1.0\n2.961329 5.171650 0.000000\n-2.961329 5.171650 0.000000\n0.000000 3.378836 4.857152\nLi Mn O\n4 4 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.750065 0.750065 0.714957 O\n0.230494 0.741114 0.258960 O\n0.741114 0.230494 0.258960 O\n0.249935 0.249935 0.285043 O\n0.258891 0.258891 0.753710 O\n0.769506 0.258886 0.741040 O\n0.258886 0.769506 0.741040 O\n0.741109 0.741109 0.246290 O\n",
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"formula_full": "Li4 Mn4 O8",
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{
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"density": 8.82904551078493,
"density_atomic": 0.06078256912752023,
"volume": 542.918808363741,
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"formula_full": "Co1 Bi12 O20",
"formula_reduced": "Co(Bi3O5)4",
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"updated_at": "2021-11-28T01:35:19.198000Z",
"spacegroup": 197
},
{
"id": "mp-1209692",
"created_at": "2022-09-04T14:41:23.372866Z",
"structure_string": "Sc4 P8 O8\n1.0\n-4.606130 4.606130 7.119469\n4.606130 -4.606130 7.119469\n4.606130 4.606130 -7.119469\nSc P O\n4 8 8\ndirect\n0.875000 0.125000 0.750000 Sc\n0.375000 0.125000 0.250000 Sc\n0.875000 0.625000 0.750000 Sc\n0.875000 0.125000 0.250000 Sc\n0.662552 0.309005 0.353547 P\n0.955459 0.309005 0.646453 P\n0.059005 0.205459 0.146453 P\n0.794541 0.940995 0.853547 P\n0.087448 0.940995 0.146453 P\n0.059005 0.912552 0.853547 P\n0.690995 0.044541 0.353547 P\n0.690995 0.337448 0.646453 P\n0.460044 0.264634 0.195410 O\n0.069223 0.264634 0.804590 O\n0.014634 0.319223 0.304590 O\n0.680777 0.985366 0.695410 O\n0.289956 0.985366 0.304590 O\n0.014634 0.710044 0.695410 O\n0.735366 0.930777 0.195410 O\n0.735366 0.539956 0.804590 O\n",
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"elements": [
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],
"chemical_system": "O-P-Sc",
"density": 1.526997580885161,
"density_atomic": 0.03310167870676969,
"volume": 604.1989645651947,
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"formula_full": "Sc4 P8 O8",
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"updated_at": "2021-11-28T01:35:21.211000Z",
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}
]
}