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{
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"results": [
{
"id": "mp-1223827",
"created_at": "2022-09-04T14:39:27.769831Z",
"structure_string": "K2 Na1 Nb1 O2 F4\n1.0\n-3.076281 3.076281 4.252629\n3.076281 -3.076281 4.252629\n3.076281 3.076281 -4.252629\nK Na Nb O F\n2 1 1 2 4\ndirect\n0.250000 0.750000 0.500000 K\n0.750000 0.250000 0.500000 K\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 Nb\n0.277959 0.277959 0.000000 O\n0.722041 0.722041 0.000000 O\n0.265428 0.265428 0.530856 F\n0.265428 0.734572 0.000000 F\n0.734572 0.734572 0.469144 F\n0.734572 0.265428 0.000000 F\n",
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],
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"density": 3.1160828587377454,
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"volume": 160.9790996627187,
"volume_molar": 9.694387975869606,
"formula_full": "K2 Na1 Nb1 O2 F4",
"formula_reduced": "K2NaNb(OF2)2",
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"energy": -60.97424419,
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"spacegroup": 139
},
{
"id": "mp-1233130",
"created_at": "2022-09-04T14:39:27.768696Z",
"structure_string": "Mg1 V1 Fe1 P4 O14\n1.0\n5.053702 0.105766 0.100220\n0.159683 8.191727 0.058586\n-2.221574 0.025989 6.790915\nMg V Fe P O\n1 1 1 4 14\ndirect\n0.275952 0.150842 0.067384 Mg\n0.211009 0.517373 0.719404 V\n0.818512 0.981283 0.292099 Fe\n0.373241 0.197659 0.501907 P\n0.253286 0.765916 0.104677 P\n0.777572 0.279933 0.878189 P\n0.601714 0.695686 0.499984 P\n0.067967 0.321057 0.858122 O\n0.198319 0.653870 0.924438 O\n0.168240 0.068641 0.490889 O\n0.250697 0.370627 0.526908 O\n0.368593 0.682648 0.598051 O\n0.586757 0.424356 0.888954 O\n0.628336 0.167140 0.699328 O\n0.463989 0.651117 0.270612 O\n0.404801 0.919849 0.074948 O\n0.502651 0.199046 0.331998 O\n0.707926 0.864961 0.508988 O\n0.825685 0.558380 0.574203 O\n0.856426 0.164629 0.058923 O\n0.991713 0.806557 0.157625 O\n",
"nsites": 21,
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"elements": [
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"V",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mg-O-P-V",
"density": 2.812233661132067,
"density_atomic": 0.07425161413150753,
"volume": 282.82213451692456,
"volume_molar": 8.110450971926545,
"formula_full": "Mg1 V1 Fe1 P4 O14",
"formula_reduced": "MgVFe(P2O7)2",
"formula_anonymous": "ABCD4E14",
"energy": -164.52022713000002,
"energy_per_atom": -7.834296530000001,
"energy_above_hull": null,
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"energy_uncorrected": -150.94622713,
"band_gap": 0.9629,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.013000Z",
"spacegroup": 1
},
{
"id": "mp-1233175",
"created_at": "2022-09-04T14:39:27.757826Z",
"structure_string": "Mg1 Fe8 O14 F2\n1.0\n-4.874050 4.709575 -2.925155\n5.144169 4.975402 -2.927120\n-0.132921 -4.848069 -2.934428\nMg Fe O F\n1 8 14 2\ndirect\n0.130415 0.635637 0.768352 Mg\n0.754448 0.233709 0.497720 Fe\n0.498399 0.997210 0.972738 Fe\n0.256177 0.234531 0.518081 Fe\n0.729992 0.782176 0.464232 Fe\n0.518363 0.454989 0.015672 Fe\n0.962447 0.028395 0.985329 Fe\n0.264152 0.754346 0.459356 Fe\n0.994709 0.483432 0.054807 Fe\n0.984889 0.172583 0.355375 O\n0.911187 0.232780 0.852203 O\n0.584053 0.249947 0.150755 O\n0.329472 0.013409 0.629676 O\n0.525726 0.325147 0.663528 O\n0.764502 0.574130 0.162160 O\n0.710966 0.910388 0.810336 O\n0.246953 0.414900 0.869888 O\n0.487433 0.660305 0.324621 O\n0.650031 0.975866 0.306975 O\n0.173777 0.506678 0.398322 O\n0.383366 0.756134 0.812147 O\n0.088910 0.745326 0.133768 O\n0.992137 0.837993 0.639713 O\n0.865672 0.508661 0.673727 F\n0.256639 0.085402 0.135282 F\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Mg-O",
"density": 4.28208302561698,
"density_atomic": 0.0879448431384565,
"volume": 284.2690839830267,
"volume_molar": 6.8476337498481925,
"formula_full": "Mg1 Fe8 O14 F2",
"formula_reduced": "MgFe8(O7F)2",
"formula_anonymous": "AB2C8D14",
"energy": -183.3536679,
"energy_per_atom": -7.334146716,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:38.695000Z",
"spacegroup": 1
},
{
"id": "mp-1211276",
"created_at": "2022-09-04T14:39:27.756310Z",
"structure_string": "La3 Nb1 Ga5 O14\n1.0\n4.161319 -7.207616 0.000000\n4.161319 7.207616 0.000000\n0.000000 0.000000 5.246652\nLa Nb Ga O\n3 1 5 14\ndirect\n0.575137 0.000000 0.000000 La\n0.000000 0.575137 0.000000 La\n0.424863 0.424863 0.000000 La\n0.000000 0.000000 0.000000 Nb\n0.333333 0.666667 0.529365 Ga\n0.666667 0.333333 0.470635 Ga\n0.243332 0.000000 0.500000 Ga\n0.000000 0.243332 0.500000 Ga\n0.756668 0.756668 0.500000 Ga\n0.146267 0.224247 0.241958 O\n0.775753 0.922020 0.241958 O\n0.224247 0.146267 0.758042 O\n0.077980 0.853733 0.241958 O\n0.922020 0.775753 0.758042 O\n0.853733 0.077980 0.758042 O\n0.333333 0.666667 0.181846 O\n0.666667 0.333333 0.818154 O\n0.457610 0.146302 0.301953 O\n0.853698 0.311308 0.301953 O\n0.146302 0.457610 0.698047 O\n0.688692 0.542390 0.301953 O\n0.311308 0.853698 0.698047 O\n0.542390 0.688692 0.698047 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"La",
"Nb",
"Ga",
"O"
],
"chemical_system": "Ga-La-Nb-O",
"density": 5.709965922007438,
"density_atomic": 0.0730790563881607,
"volume": 314.7276543615327,
"volume_molar": 8.240583633172948,
"formula_full": "La3 Nb1 Ga5 O14",
"formula_reduced": "La3NbGa5O14",
"formula_anonymous": "AB3C5D14",
"energy": -176.188245,
"energy_per_atom": -7.66035847826087,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:43.209000Z",
"spacegroup": 150
},
{
"id": "mp-1205580",
"created_at": "2022-09-04T14:39:27.754438Z",
"structure_string": "Th2 Si2 Ru4 C2\n1.0\n1.976283 -5.625317 0.000000\n1.976283 5.625317 0.000000\n0.000000 0.000000 7.206660\nTh Si Ru C\n2 2 4 2\ndirect\n0.553536 0.446464 0.250000 Th\n0.446464 0.553536 0.750000 Th\n0.272290 0.727710 0.250000 Si\n0.727710 0.272290 0.750000 Si\n0.835350 0.164650 0.056225 Ru\n0.164650 0.835350 0.943775 Ru\n0.164650 0.835350 0.556225 Ru\n0.835350 0.164650 0.443775 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Th",
"Si",
"Ru",
"C"
],
"chemical_system": "C-Ru-Si-Th",
"density": 9.82988605271921,
"density_atomic": 0.062407938272565196,
"volume": 160.2360256851498,
"volume_molar": 9.649639014989477,
"formula_full": "Th2 Si2 Ru4 C2",
"formula_reduced": "ThSiRu2C",
"formula_anonymous": "ABCD2",
"energy": -87.2600291,
"energy_per_atom": -8.72600291,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.617000Z",
"spacegroup": 63
},
{
"id": "mp-1195591",
"created_at": "2022-09-04T14:39:27.754221Z",
"structure_string": "Li2 Al2 H68 C24 N8\n1.0\n5.446353 -9.433361 0.000000\n5.446353 9.433361 0.000000\n0.000000 0.000000 11.153694\nLi Al H C N\n2 2 68 24 8\ndirect\n0.666667 0.333333 0.004871 Li\n0.333333 0.666667 0.504871 Li\n0.666667 0.333333 0.324789 Al\n0.333333 0.666667 0.824789 Al\n0.878372 0.480227 0.771516 H\n0.519773 0.398146 0.771516 H\n0.601854 0.121628 0.771516 H\n0.121628 0.519773 0.271516 H\n0.480227 0.601854 0.271516 H\n0.398146 0.878372 0.271516 H\n0.756221 0.493505 0.675602 H\n0.506495 0.262715 0.675602 H\n0.737285 0.243779 0.675602 H\n0.243779 0.506495 0.175602 H\n0.493505 0.737285 0.175602 H\n0.262715 0.756221 0.175602 H\n0.685068 0.599974 0.838025 H\n0.400026 0.085094 0.838025 H\n0.914906 0.314932 0.838025 H\n0.314932 0.400026 0.338025 H\n0.599974 0.914906 0.338025 H\n0.085094 0.685068 0.338025 H\n0.869984 0.695857 0.811925 H\n0.304143 0.174127 0.811925 H\n0.825873 0.130016 0.811925 H\n0.130016 0.304143 0.311925 H\n0.695857 0.825873 0.311925 H\n0.174127 0.869984 0.311925 H\n0.845947 0.780890 0.031204 H\n0.219110 0.065058 0.031204 H\n0.934942 0.154053 0.031204 H\n0.154053 0.219110 0.531204 H\n0.780890 0.934942 0.531204 H\n0.065058 0.845947 0.531204 H\n0.662185 0.648558 0.028678 H\n0.351442 0.013627 0.028678 H\n0.986373 0.337815 0.028678 H\n0.337815 0.351442 0.528678 H\n0.648558 0.986373 0.528678 H\n0.013627 0.662185 0.528678 H\n0.775551 0.646187 0.143892 H\n0.353813 0.129365 0.143892 H\n0.870635 0.224449 0.143892 H\n0.224449 0.353813 0.643892 H\n0.646187 0.870635 0.643892 H\n0.129365 0.775551 0.643892 H\n0.022856 0.723871 0.987342 H\n0.276129 0.298985 0.987342 H\n0.701015 0.977144 0.987342 H\n0.977144 0.276129 0.487342 H\n0.723871 0.701015 0.487342 H\n0.298985 0.022856 0.487342 H\n0.980806 0.549264 0.946247 H\n0.450736 0.431542 0.946247 H\n0.568458 0.019194 0.946247 H\n0.019194 0.450736 0.446247 H\n0.549264 0.568458 0.446247 H\n0.431542 0.980806 0.446247 H\n0.952967 0.584590 0.096699 H\n0.415410 0.368377 0.096699 H\n0.631623 0.047033 0.096699 H\n0.047033 0.415410 0.596699 H\n0.584590 0.631623 0.596699 H\n0.368377 0.952967 0.596699 H\n0.666667 0.333333 0.176209 H\n0.333333 0.666667 0.676209 H\n0.799281 0.484824 0.370948 H\n0.515176 0.314456 0.370948 H\n0.685544 0.200719 0.370948 H\n0.200719 0.515176 0.870948 H\n0.484824 0.685544 0.870948 H\n0.314456 0.799281 0.870948 H\n0.775199 0.475387 0.769683 C\n0.524613 0.299812 0.769683 C\n0.700188 0.224801 0.769683 C\n0.224801 0.524613 0.269683 C\n0.475387 0.700188 0.269683 C\n0.299812 0.775199 0.269683 C\n0.782820 0.594143 0.847360 C\n0.405857 0.188677 0.847360 C\n0.811323 0.217180 0.847360 C\n0.217180 0.405857 0.347360 C\n0.594143 0.811323 0.347360 C\n0.188677 0.782820 0.347360 C\n0.768895 0.667413 0.048554 C\n0.332587 0.101482 0.048554 C\n0.898518 0.231105 0.048554 C\n0.231105 0.332587 0.548554 C\n0.667413 0.898518 0.548554 C\n0.101482 0.768895 0.548554 C\n0.946922 0.609587 0.002244 C\n0.390413 0.337335 0.002244 C\n0.662665 0.053078 0.002244 C\n0.053078 0.390413 0.502244 C\n0.609587 0.662665 0.502244 C\n0.337335 0.946922 0.502244 C\n0.666667 0.333333 0.810399 N\n0.333333 0.666667 0.310399 N\n0.801092 0.575071 0.975394 N\n0.424929 0.226021 0.975394 N\n0.773979 0.198908 0.975394 N\n0.198908 0.424929 0.475394 N\n0.575071 0.773979 0.475394 N\n0.226021 0.801092 0.475394 N\n",
"nsites": 104,
"nelements": 5,
"elements": [
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"Al",
"H",
"C",
"N"
],
"chemical_system": "Al-C-H-Li-N",
"density": 0.777599560022158,
"density_atomic": 0.09074284207901188,
"volume": 1146.095908142758,
"volume_molar": 6.63649123393819,
"formula_full": "Li2 Al2 H68 C24 N8",
"formula_reduced": "LiAlH34(C3N)4",
"formula_anonymous": "ABC4D12E34",
"energy": -546.14906833,
"energy_per_atom": -5.2514333493269225,
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"updated_at": "2021-11-28T01:34:42.880000Z",
"spacegroup": 173
},
{
"id": "mp-1026701",
"created_at": "2022-09-04T14:39:27.745066Z",
"structure_string": "Mg14 Si1 W1\n1.0\n6.193912 0.074987 0.000000\n-3.032016 5.251605 0.000000\n0.000000 0.000000 10.109579\nMg Si W\n14 1 1\ndirect\n0.167561 0.333780 0.625000 Mg\n0.166426 0.833213 0.625000 Mg\n0.669045 0.334730 0.125000 Mg\n0.663581 0.332419 0.625000 Mg\n0.669045 0.834313 0.125000 Mg\n0.663581 0.831161 0.625000 Mg\n0.328410 0.161707 0.361421 Mg\n0.328410 0.161707 0.888579 Mg\n0.328410 0.666704 0.361421 Mg\n0.328410 0.666704 0.888579 Mg\n0.838531 0.169266 0.374762 Mg\n0.838531 0.169266 0.875238 Mg\n0.844403 0.672202 0.368828 Mg\n0.844403 0.672202 0.881172 Mg\n0.159003 0.329501 0.125000 Si\n0.162249 0.831124 0.125000 W\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Si",
"W"
],
"chemical_system": "Mg-Si-W",
"density": 2.769024287716404,
"density_atomic": 0.04831753691364628,
"volume": 331.1427076383344,
"volume_molar": 12.463674981534856,
"formula_full": "Mg14 Si1 W1",
"formula_reduced": "Mg14SiW",
"formula_anonymous": "ABC14",
"energy": -38.20948539,
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"spacegroup": 38
},
{
"id": "mp-1174503",
"created_at": "2022-09-04T14:39:27.744254Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.905954 0.000000 0.000000\n1.139334 7.675971 0.000000\n1.371771 1.437231 11.263673\nLi Mn Co O\n8 2 4 14\ndirect\n0.686458 0.155613 0.932133 Li\n0.857406 0.576679 0.202319 Li\n0.000000 0.000000 0.500000 Li\n0.142594 0.423321 0.797681 Li\n0.313542 0.844387 0.067867 Li\n0.431087 0.287035 0.355915 Li\n0.568913 0.712965 0.644085 Li\n0.500000 0.500000 0.000000 Li\n0.937483 0.776342 0.864812 Mn\n0.062517 0.223658 0.135188 Mn\n0.213698 0.642526 0.427717 Co\n0.367466 0.070343 0.715508 Co\n0.632534 0.929657 0.284492 Co\n0.786302 0.357474 0.572283 Co\n0.359224 0.943617 0.886896 O\n0.483273 0.372543 0.175518 O\n0.599035 0.813135 0.459166 O\n0.748452 0.239428 0.747223 O\n0.898271 0.689926 0.022171 O\n0.021546 0.101064 0.310310 O\n0.170051 0.525245 0.603081 O\n0.101729 0.310074 0.977829 O\n0.251548 0.760572 0.252777 O\n0.400965 0.186865 0.540834 O\n0.516727 0.627457 0.824482 O\n0.640776 0.056383 0.113104 O\n0.829949 0.474755 0.396919 O\n0.978454 0.898936 0.689690 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"density": 4.131581092781394,
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"volume": 251.24769979525374,
"volume_molar": 5.403746477833004,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -183.09454875,
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"updated_at": "2021-11-28T01:34:29.342000Z",
"spacegroup": 2
},
{
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"updated_at": "2021-11-28T01:34:35.207000Z",
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},
{
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{
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"structure_string": "Ca2 Mg12 Mn2\n1.0\n5.116230 0.000000 0.000000\n0.000000 6.534927 0.000000\n0.000000 0.000000 11.337584\nCa Mg Mn\n2 12 2\ndirect\n0.000000 0.500000 0.329321 Ca\n0.000000 0.000000 0.829321 Ca\n0.000000 0.261845 0.083467 Mg\n0.000000 0.738155 0.083467 Mg\n0.000000 0.000000 0.336069 Mg\n0.500000 0.758631 0.422539 Mg\n0.500000 0.241369 0.422539 Mg\n0.500000 0.000000 0.166280 Mg\n0.000000 0.761845 0.583467 Mg\n0.000000 0.238155 0.583467 Mg\n0.000000 0.500000 0.836069 Mg\n0.500000 0.258631 0.922539 Mg\n0.500000 0.741369 0.922539 Mg\n0.500000 0.500000 0.666280 Mg\n0.500000 0.500000 0.156317 Mn\n0.500000 0.000000 0.656317 Mn\n",
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{
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"structure_string": "Ho6 Cr2 B14\n1.0\n1.713890 -7.879291 0.000000\n1.713890 7.879291 0.000000\n0.000000 0.000000 9.321857\nHo Cr B\n6 2 14\ndirect\n0.104923 0.895077 0.059715 Ho\n0.895077 0.104923 0.940285 Ho\n0.758510 0.241490 0.250000 Ho\n0.241490 0.758510 0.750000 Ho\n0.104923 0.895077 0.440285 Ho\n0.895077 0.104923 0.559715 Ho\n0.053271 0.946729 0.750000 Cr\n0.946729 0.053271 0.250000 Cr\n0.727149 0.272851 0.532229 B\n0.272851 0.727149 0.467771 B\n0.272851 0.727149 0.032229 B\n0.727149 0.272851 0.967771 B\n0.521174 0.478826 0.903690 B\n0.478826 0.521174 0.096310 B\n0.478826 0.521174 0.403690 B\n0.521174 0.478826 0.596310 B\n0.459030 0.540970 0.750000 B\n0.540970 0.459030 0.250000 B\n0.631133 0.368867 0.651311 B\n0.368867 0.631133 0.348689 B\n0.368867 0.631133 0.151311 B\n0.631133 0.368867 0.848689 B\n",
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}