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{
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"results": [
{
"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",
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],
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"formula_full": "Li8 Mn2 Co4 O14",
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"spacegroup": 2
},
{
"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,
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"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,
"energy_per_atom": -2.388092836875,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:29.964000Z",
"spacegroup": 38
},
{
"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,
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"elements": [
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"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,
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"updated_at": "2021-11-28T01:34:31.617000Z",
"spacegroup": 63
},
{
"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,
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"updated_at": "2021-11-28T01:34:30.013000Z",
"spacegroup": 1
},
{
"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,
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"elements": [
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"volume_molar": 6.63649123393819,
"formula_full": "Li2 Al2 H68 C24 N8",
"formula_reduced": "LiAlH34(C3N)4",
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"energy": -546.14906833,
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"spacegroup": 173
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{
"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,
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"formula_full": "La3 Nb1 Ga5 O14",
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{
"id": "mp-1206486",
"created_at": "2022-09-04T14:39:27.784044Z",
"structure_string": "Sr1 In5\n1.0\n3.204271 -5.549959 0.000000\n3.204271 5.549959 0.000000\n0.000000 0.000000 5.171793\nSr In\n1 5\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.500000 In\n0.333333 0.666667 0.000000 In\n0.666667 0.333333 0.000000 In\n",
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{
"id": "mp-1373566",
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"structure_string": "La2 Nb6 O18\n1.0\n2.811717 8.447976 0.000000\n-2.811717 8.447976 0.000000\n0.000000 5.633836 8.039892\nLa Nb O\n2 6 18\ndirect\n0.333719 0.333719 0.998868 La\n0.673226 0.673226 0.998142 La\n0.588997 0.588997 0.747414 Nb\n0.750264 0.750264 0.264193 Nb\n0.078681 0.078681 0.257160 Nb\n0.928925 0.928925 0.739457 Nb\n0.257182 0.257182 0.732199 Nb\n0.418229 0.418229 0.248211 Nb\n0.503715 0.503715 0.999572 O\n0.579391 0.102148 0.229719 O\n0.102148 0.579391 0.229719 O\n0.178864 0.178864 0.001367 O\n0.830580 0.830580 0.997966 O\n0.005171 0.005171 0.499108 O\n0.669244 0.669244 0.502413 O\n0.924497 0.436479 0.223641 O\n0.730466 0.258612 0.766573 O\n0.750302 0.278214 0.232455 O\n0.258612 0.730466 0.766573 O\n0.436479 0.924497 0.223641 O\n0.573960 0.083091 0.774926 O\n0.339025 0.339025 0.496601 O\n0.083091 0.573960 0.774926 O\n0.278214 0.750302 0.232455 O\n0.907487 0.428161 0.769030 O\n0.428161 0.907487 0.769030 O\n",
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{
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"formula_full": "Ba2 Mg12 Mo2",
"formula_reduced": "BaMg6Mo",
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{
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"formula_full": "Mg4 H8",
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},
{
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"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.459860 6.440305 0.000000\n-1.459860 6.440305 0.000000\n0.000000 5.373828 13.387424\nLi Mn Co O\n8 2 4 14\ndirect\n0.708695 0.708695 0.928088 Li\n0.291305 0.291305 0.071912 Li\n0.860917 0.860917 0.208898 Li\n0.139083 0.139083 0.791102 Li\n0.573483 0.573483 0.641502 Li\n0.426517 0.426517 0.358498 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.433447 0.433447 0.861108 Mn\n0.566553 0.566553 0.138892 Mn\n0.143631 0.143631 0.284876 Co\n0.713715 0.713715 0.428553 Co\n0.286285 0.286285 0.571447 Co\n0.856369 0.856369 0.715124 Co\n0.863739 0.863739 0.951933 O\n0.438613 0.438613 0.112094 O\n0.009479 0.009479 0.239295 O\n0.297677 0.297677 0.816242 O\n0.722875 0.722875 0.670972 O\n0.577551 0.577551 0.385323 O\n0.149162 0.149162 0.530016 O\n0.561387 0.561387 0.887906 O\n0.136261 0.136261 0.048067 O\n0.702323 0.702323 0.183758 O\n0.990521 0.990521 0.760705 O\n0.422449 0.422449 0.614677 O\n0.277125 0.277125 0.329028 O\n0.850838 0.850838 0.469984 O\n",
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"chemical_system": "Co-Li-Mn-O",
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"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
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{
"id": "mp-1216555",
"created_at": "2022-09-04T14:39:27.829271Z",
"structure_string": "U2 As1 P1\n1.0\n4.019764 0.000000 0.000000\n0.000000 4.019764 0.000000\n0.000000 0.000000 5.683613\nU As P\n2 1 1\ndirect\n0.000000 0.000000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 P\n",
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"updated_at": "2021-11-28T01:34:43.666000Z",
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]
}