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{
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"results": [
{
"id": "mp-1649939",
"created_at": "2022-09-04T14:42:02.434198Z",
"structure_string": "Li4 Mn4 C8 O24\n1.0\n-1.820920 -0.000105 4.593303\n11.399786 0.000334 5.792888\n0.000271 7.915330 -0.000072\nLi Mn C O\n4 4 8 24\ndirect\n0.032816 0.303431 0.048392 Li\n0.534050 0.803395 0.048415 Li\n0.215812 0.446643 0.548556 Li\n0.717080 0.946592 0.548430 Li\n0.499293 0.506153 0.998915 Mn\n0.250648 0.744148 0.498808 Mn\n0.000738 0.005774 0.998410 Mn\n0.749776 0.244013 0.498032 Mn\n0.806794 0.061320 0.261061 C\n0.304855 0.561324 0.261843 C\n0.943270 0.188672 0.761059 C\n0.445201 0.688602 0.761646 C\n0.524194 0.318155 0.246133 C\n0.025366 0.817924 0.246225 C\n0.724600 0.432041 0.746331 C\n0.225645 0.931895 0.746144 C\n0.069381 0.039429 0.235842 O\n0.567577 0.539085 0.237041 O\n0.680722 0.210617 0.735622 O\n0.182549 0.710763 0.736602 O\n0.662345 0.057215 0.124126 O\n0.161153 0.557287 0.124495 O\n0.087824 0.192722 0.624135 O\n0.589062 0.692766 0.624424 O\n0.708187 0.081951 0.407228 O\n0.205090 0.581987 0.407801 O\n0.041766 0.168045 0.907244 O\n0.544583 0.668006 0.907775 O\n0.787065 0.289037 0.251476 O\n0.288217 0.788553 0.251329 O\n0.461770 0.461425 0.751473 O\n0.962804 0.961080 0.751533 O\n0.405386 0.315472 0.395227 O\n0.906711 0.815376 0.395439 O\n0.843271 0.434646 0.895522 O\n0.344622 0.934474 0.895216 O\n0.399170 0.344535 0.111269 O\n0.899788 0.844601 0.111671 O\n0.850111 0.405390 0.611753 O\n0.350706 0.905459 0.611314 O\n",
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"volume": 497.9617749944567,
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"formula_full": "Li4 Mn4 C8 O24",
"formula_reduced": "LiMn(CO3)2",
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"updated_at": "2021-11-28T01:35:39.314000Z",
"spacegroup": 4
},
{
"id": "mp-32570",
"created_at": "2022-09-04T14:42:06.582947Z",
"structure_string": "Al16 O24\n1.0\n3.998583 4.002240 0.000000\n-3.998583 4.002240 0.000000\n0.000000 3.768176 11.835689\nAl O\n16 24\ndirect\n0.873962 0.126038 0.750000 Al\n0.677175 0.652962 0.658076 Al\n0.169046 0.652250 0.659918 Al\n0.536707 0.807548 0.417925 Al\n0.463293 0.192452 0.582075 Al\n0.000000 0.000000 0.500000 Al\n0.322825 0.347038 0.341924 Al\n0.830954 0.347750 0.340082 Al\n0.192452 0.463293 0.082075 Al\n0.126038 0.873962 0.250000 Al\n0.652962 0.677175 0.158076 Al\n0.000000 0.000000 0.000000 Al\n0.652250 0.169046 0.159918 Al\n0.807548 0.536707 0.917925 Al\n0.347038 0.322825 0.841924 Al\n0.347750 0.830954 0.840082 Al\n0.417906 0.423664 0.669118 O\n0.914284 0.432071 0.676542 O\n0.415158 0.885682 0.675079 O\n0.242165 0.766684 0.505156 O\n0.921012 0.898269 0.663605 O\n0.249640 0.231915 0.495419 O\n0.750360 0.768085 0.504581 O\n0.078988 0.101731 0.336395 O\n0.757835 0.233316 0.494844 O\n0.584842 0.114318 0.324921 O\n0.085716 0.567929 0.323458 O\n0.885682 0.415158 0.175079 O\n0.582094 0.576336 0.330882 O\n0.898269 0.921012 0.163605 O\n0.423664 0.417906 0.169118 O\n0.768085 0.750360 0.004581 O\n0.432071 0.914284 0.176542 O\n0.233316 0.757835 0.994844 O\n0.766684 0.242165 0.005156 O\n0.567929 0.085716 0.823458 O\n0.231915 0.249640 0.995419 O\n0.576336 0.582094 0.830882 O\n0.101731 0.078988 0.836395 O\n0.114318 0.584842 0.824921 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.5755393948293297,
"density_atomic": 0.10559107402015055,
"volume": 378.8198990415285,
"volume_molar": 5.703266886792685,
"formula_full": "Al16 O24",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -314.44590036,
"energy_per_atom": -7.861147509,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:35.010000Z",
"spacegroup": 15
},
{
"id": "mp-754072",
"created_at": "2022-09-04T14:42:10.837298Z",
"structure_string": "V4 O4 F4\n1.0\n-0.000001 4.991853 -0.000002\n-0.965989 -0.000002 5.026254\n5.170290 -0.000001 -0.083179\nV O F\n4 4 4\ndirect\n0.967712 0.795672 0.694628 V\n0.532287 0.295671 0.694626 V\n0.467710 0.704340 0.305339 V\n0.032293 0.204341 0.305340 V\n0.745847 0.990878 0.456647 O\n0.754154 0.490879 0.456648 O\n0.245845 0.509109 0.543370 O\n0.254155 0.009109 0.543370 O\n0.188258 0.854316 0.053953 F\n0.311740 0.354319 0.053956 F\n0.688244 0.645682 0.946060 F\n0.811754 0.145684 0.946061 F\n",
"nsites": 12,
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"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.4139221884475415,
"density_atomic": 0.09279081773508349,
"volume": 129.32314094116333,
"volume_molar": 6.490017985608371,
"formula_full": "V4 O4 F4",
"formula_reduced": "VOF",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:35:42.126000Z",
"spacegroup": 14
},
{
"id": "mp-752855",
"created_at": "2022-09-04T14:42:08.624632Z",
"structure_string": "Li4 Ti4 Fe4 O16\n1.0\n-2.988502 -2.925957 4.257360\n3.073780 3.009487 4.169378\n-5.938442 6.065382 0.000026\nLi Ti Fe O\n4 4 4 16\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.750000 0.249999 0.750000 Li\n0.250000 0.750000 0.250000 Li\n0.499999 0.000002 0.000000 Ti\n0.000000 0.499999 0.500000 Ti\n0.000001 0.000002 0.999999 Ti\n0.500000 0.499998 0.500000 Ti\n0.250004 0.750001 0.750000 Fe\n0.750000 0.750001 0.249997 Fe\n0.750000 0.250001 0.250001 Fe\n0.249997 0.250003 0.750001 Fe\n0.983799 0.501098 0.268146 O\n0.483799 0.001103 0.768146 O\n0.516203 0.498895 0.268146 O\n0.016203 0.998899 0.768146 O\n0.483797 0.501100 0.731854 O\n0.983797 0.001105 0.231854 O\n0.016201 0.498897 0.731854 O\n0.516201 0.998901 0.231854 O\n0.748514 0.782722 0.005383 O\n0.248514 0.282722 0.505385 O\n0.751486 0.217274 0.005382 O\n0.251486 0.717273 0.505380 O\n0.248514 0.782726 0.994620 O\n0.748514 0.282724 0.494619 O\n0.251486 0.217277 0.994615 O\n0.751486 0.717276 0.494617 O\n",
"nsites": 28,
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"elements": [
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"Fe",
"O"
],
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"density": 3.8225112142563527,
"density_atomic": 0.09226301208137719,
"volume": 303.4802286240518,
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"formula_full": "Li4 Ti4 Fe4 O16",
"formula_reduced": "LiTiFeO4",
"formula_anonymous": "ABCD4",
"energy": -223.48033975,
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"updated_at": "2021-11-28T01:35:44.292000Z",
"spacegroup": 74
},
{
"id": "mp-1234108",
"created_at": "2022-09-04T14:42:04.998824Z",
"structure_string": "K12 Mg1 Pb4 O10\n1.0\n6.796233 0.184470 0.890597\n0.392319 7.829845 1.668941\n0.350775 0.171207 13.020644\nK Mg Pb O\n12 1 4 10\ndirect\n0.428434 0.596461 0.361209 K\n0.571763 0.358747 0.626544 K\n0.907590 0.402942 0.357742 K\n0.025475 0.551599 0.569030 K\n0.323173 0.959827 0.138057 K\n0.690693 0.060676 0.874861 K\n0.323380 0.503050 0.125341 K\n0.613414 0.512855 0.885667 K\n0.785466 0.706109 0.120001 K\n0.175083 0.312856 0.867005 K\n0.434210 0.138970 0.370533 K\n0.557953 0.830708 0.640615 K\n0.029276 0.725764 0.767100 Mg\n0.881071 0.850892 0.350192 Pb\n0.135554 0.125283 0.642337 Pb\n0.744251 0.203185 0.128853 Pb\n0.257456 0.864803 0.897924 Pb\n0.644179 0.945815 0.240069 O\n0.378583 0.076180 0.760551 O\n0.499997 0.242372 0.034854 O\n0.500364 0.772953 0.985688 O\n0.716492 0.649559 0.465443 O\n0.285699 0.320072 0.513693 O\n0.628857 0.381837 0.234263 O\n0.297935 0.654987 0.795960 O\n0.073788 0.686105 0.256878 O\n0.923195 0.290393 0.723965 O\n",
"nsites": 27,
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"elements": [
"K",
"Mg",
"Pb",
"O"
],
"chemical_system": "K-Mg-O-Pb",
"density": 3.579093157538525,
"density_atomic": 0.03926068118861437,
"volume": 687.710940884796,
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"formula_full": "K12 Mg1 Pb4 O10",
"formula_reduced": "K12Mg(Pb2O5)2",
"formula_anonymous": "AB4C10D12",
"energy": -117.28679636,
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"spacegroup": 1
},
{
"id": "mp-20921",
"created_at": "2022-09-04T14:42:08.693473Z",
"structure_string": "Ba12 Mn4 Nb8 O36\n1.0\n5.909987 0.000000 7.262774\n-2.954993 5.118199 7.262774\n-5.909987 -10.236397 0.000000\nBa Mn Nb O\n12 4 8 36\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.750000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.250000 Ba\n0.166845 0.500179 0.416756 Ba\n0.666845 0.000179 0.666756 Ba\n0.166845 0.500179 0.916756 Ba\n0.666845 0.000179 0.166756 Ba\n0.333155 0.999821 0.333244 Ba\n0.833155 0.499821 0.583244 Ba\n0.333155 0.999821 0.833244 Ba\n0.833155 0.499821 0.083244 Ba\n0.250000 0.250000 0.625000 Mn\n0.750000 0.750000 0.875000 Mn\n0.250000 0.250000 0.125000 Mn\n0.750000 0.750000 0.375000 Mn\n0.920924 0.254257 0.293795 Nb\n0.420924 0.754257 0.543795 Nb\n0.920924 0.254257 0.793795 Nb\n0.420924 0.754257 0.043795 Nb\n0.579076 0.245743 0.456205 Nb\n0.079076 0.745743 0.706205 Nb\n0.579076 0.245743 0.956205 Nb\n0.079076 0.745743 0.206205 Nb\n0.250000 0.750000 0.375000 O\n0.750000 0.250000 0.625000 O\n0.250000 0.750000 0.875000 O\n0.750000 0.250000 0.125000 O\n0.750000 0.250000 0.375000 O\n0.250000 0.750000 0.625000 O\n0.750000 0.250000 0.875000 O\n0.250000 0.750000 0.125000 O\n0.000000 0.000000 0.250000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.750000 O\n0.500000 0.500000 0.000000 O\n0.425895 0.252439 0.539492 O\n0.925895 0.752439 0.789492 O\n0.425895 0.252439 0.039492 O\n0.925895 0.752439 0.289492 O\n0.665711 0.012622 0.419583 O\n0.165711 0.512622 0.669583 O\n0.665711 0.012622 0.919583 O\n0.165711 0.512622 0.169583 O\n0.425895 0.252439 0.299675 O\n0.925895 0.752439 0.549675 O\n0.425895 0.252439 0.799675 O\n0.925895 0.752439 0.049675 O\n0.834289 0.487378 0.330417 O\n0.334289 0.987378 0.580417 O\n0.834289 0.487378 0.830417 O\n0.334289 0.987378 0.080417 O\n0.074105 0.247561 0.210508 O\n0.574105 0.747561 0.460508 O\n0.074105 0.247561 0.710508 O\n0.574105 0.747561 0.960508 O\n0.074105 0.247561 0.450325 O\n0.574105 0.747561 0.700325 O\n0.074105 0.247561 0.950325 O\n0.574105 0.747561 0.200325 O\n",
"nsites": 60,
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"elements": [
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],
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"density": 6.022157852216238,
"density_atomic": 0.06827867518245172,
"volume": 878.7516723145294,
"volume_molar": 8.819943772939153,
"formula_full": "Ba12 Mn4 Nb8 O36",
"formula_reduced": "Ba3MnNb2O9",
"formula_anonymous": "AB2C3D9",
"energy": -506.26075598,
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"updated_at": "2021-11-28T01:35:41.981000Z",
"spacegroup": 164
},
{
"id": "mp-774074",
"created_at": "2022-09-04T14:42:08.714027Z",
"structure_string": "Na4 Sb8 O22\n1.0\n3.822496 9.874896 0.000000\n-3.822496 9.874896 0.000000\n0.000000 0.673496 7.237216\nNa Sb O\n4 8 22\ndirect\n0.990700 0.958059 0.780641 Na\n0.266400 0.261941 0.563392 Na\n0.738059 0.733600 0.436608 Na\n0.041941 0.009300 0.219359 Na\n0.427322 0.424194 0.113743 Sb\n0.431452 0.429529 0.592942 Sb\n0.587765 0.067640 0.931454 Sb\n0.070393 0.584558 0.932086 Sb\n0.415442 0.929607 0.067914 Sb\n0.932360 0.412235 0.068546 Sb\n0.570471 0.568548 0.407058 Sb\n0.575806 0.572678 0.886257 Sb\n0.479736 0.477046 0.840337 O\n0.672757 0.156645 0.062118 O\n0.159569 0.670568 0.061634 O\n0.381876 0.382059 0.364842 O\n0.562815 0.175631 0.680627 O\n0.176801 0.564679 0.682090 O\n0.335481 0.333053 0.009267 O\n0.848572 0.845792 0.848354 O\n0.972318 0.558482 0.164053 O\n0.560439 0.970629 0.164055 O\n0.029371 0.439561 0.835945 O\n0.441518 0.027682 0.835947 O\n0.154208 0.151428 0.151646 O\n0.666947 0.664519 0.990733 O\n0.435321 0.823199 0.317910 O\n0.824369 0.437185 0.319373 O\n0.617941 0.618124 0.635158 O\n0.843355 0.327243 0.937882 O\n0.329432 0.840431 0.938366 O\n0.522954 0.520264 0.159663 O\n0.675178 0.324822 0.500000 O\n0.326093 0.673907 0.500000 O\n",
"nsites": 34,
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"elements": [
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],
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"density": 4.309750744018408,
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"volume": 546.3627727602601,
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"formula_full": "Na4 Sb8 O22",
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"energy": -211.33387306,
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{
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{
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{
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{
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"structure_string": "Li16 Mn4 Si8 O28\n1.0\n-1.208669 0.000020 6.814887\n-9.535628 -0.000053 0.269297\n-0.000053 -9.189808 -0.000036\nLi Mn Si O\n16 4 8 28\ndirect\n0.440046 0.850429 0.490550 Li\n0.440147 0.350382 0.240508 Li\n0.440072 0.850418 0.990563 Li\n0.440157 0.350377 0.740509 Li\n0.559855 0.649622 0.240497 Li\n0.559937 0.149581 0.990562 Li\n0.559855 0.649626 0.740503 Li\n0.559948 0.149576 0.490550 Li\n0.148876 0.788070 0.247610 Li\n0.148903 0.288081 0.997499 Li\n0.148857 0.788052 0.747603 Li\n0.148890 0.288076 0.497490 Li\n0.851122 0.711933 0.497495 Li\n0.851126 0.211932 0.247604 Li\n0.851109 0.711919 0.997478 Li\n0.851137 0.211929 0.747607 Li\n0.000046 0.999991 0.000997 Mn\n0.999998 0.499975 0.751241 Mn\n0.999972 0.500027 0.251222 Mn\n0.999962 0.000008 0.501018 Mn\n0.708870 0.923722 0.254883 Si\n0.708943 0.423886 0.005060 Si\n0.708853 0.923734 0.754892 Si\n0.708949 0.423895 0.505050 Si\n0.291058 0.576102 0.505066 Si\n0.291129 0.076283 0.254882 Si\n0.291059 0.576105 0.005068 Si\n0.291150 0.076267 0.754892 Si\n0.500000 0.500001 0.408724 O\n0.499976 0.000008 0.158732 O\n0.500004 0.499992 0.908722 O\n0.499999 0.000001 0.658682 O\n0.232373 0.947666 0.354852 O\n0.231636 0.447469 0.104786 O\n0.232563 0.947573 0.854926 O\n0.231668 0.447478 0.604763 O\n0.768362 0.552517 0.604677 O\n0.767562 0.052354 0.354863 O\n0.768337 0.552530 0.104697 O\n0.767445 0.052425 0.854931 O\n0.886567 0.863201 0.138099 O\n0.886165 0.363474 0.888130 O\n0.886560 0.863216 0.638113 O\n0.886132 0.363504 0.388121 O\n0.113874 0.636489 0.388131 O\n0.113419 0.136808 0.138084 O\n0.113866 0.636500 0.888125 O\n0.113442 0.136789 0.638114 O\n0.657393 0.794032 0.352318 O\n0.658360 0.293875 0.102394 O\n0.657405 0.794026 0.852312 O\n0.658372 0.293878 0.602389 O\n0.341640 0.706125 0.602385 O\n0.342610 0.205966 0.352321 O\n0.341644 0.706132 0.102390 O\n0.342598 0.205974 0.852316 O\n",
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}