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{
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{
"id": "mp-626268",
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"structure_string": "Ba2 H32 O20\n1.0\n4.605784 4.604469 0.000000\n-4.605784 4.604469 0.000000\n0.000000 0.004017 11.364858\nBa H O\n2 32 20\ndirect\n0.998137 0.001863 0.750000 Ba\n0.001863 0.998137 0.250000 Ba\n0.725250 0.597941 0.651873 H\n0.853008 0.665462 0.537614 H\n0.282854 0.405410 0.643070 H\n0.044483 0.460489 0.628070 H\n0.406291 0.728124 0.651747 H\n0.334211 0.854001 0.538181 H\n0.540509 0.046002 0.627694 H\n0.597742 0.284178 0.643530 H\n0.284178 0.597742 0.143530 H\n0.046002 0.540509 0.127694 H\n0.728124 0.406291 0.151747 H\n0.854001 0.334211 0.038181 H\n0.597941 0.725250 0.151873 H\n0.665462 0.853008 0.037614 H\n0.405410 0.282854 0.143070 H\n0.460489 0.044483 0.128070 H\n0.274750 0.402059 0.348127 H\n0.146992 0.334538 0.462386 H\n0.717146 0.594590 0.356930 H\n0.955517 0.539511 0.371930 H\n0.593709 0.271876 0.348253 H\n0.665789 0.145999 0.461819 H\n0.459491 0.953998 0.372306 H\n0.402258 0.715822 0.356470 H\n0.953998 0.459491 0.872306 H\n0.715822 0.402258 0.856470 H\n0.271876 0.593709 0.848253 H\n0.145999 0.665789 0.961819 H\n0.402059 0.274750 0.848127 H\n0.334538 0.146992 0.962386 H\n0.539511 0.955517 0.871930 H\n0.594590 0.717146 0.856930 H\n0.502996 0.504355 0.684335 O\n0.504355 0.502996 0.184335 O\n0.497004 0.495645 0.315665 O\n0.495645 0.497004 0.815665 O\n0.862885 0.656476 0.625012 O\n0.145150 0.345177 0.618883 O\n0.344398 0.864308 0.625431 O\n0.656102 0.146151 0.618075 O\n0.146151 0.656102 0.118075 O\n0.864308 0.344398 0.125431 O\n0.656476 0.862885 0.125012 O\n0.345177 0.145150 0.118883 O\n0.137115 0.343524 0.374988 O\n0.854850 0.654823 0.381117 O\n0.655602 0.135692 0.374569 O\n0.343898 0.853849 0.381925 O\n0.853849 0.343898 0.881925 O\n0.135692 0.655602 0.874569 O\n0.343524 0.137115 0.874988 O\n0.654823 0.854850 0.881117 O\n",
"nsites": 54,
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"elements": [
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"H",
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"formula_full": "Ba2 H32 O20",
"formula_reduced": "Ba(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -286.84215228,
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"updated_at": "2021-11-28T01:37:14.987000Z",
"spacegroup": 15
},
{
"id": "mp-989635",
"created_at": "2022-09-04T14:45:54.468407Z",
"structure_string": "Ca2 Mo2 N6\n1.0\n1.854946 6.245121 0.000000\n-1.854946 6.245121 0.000000\n0.000000 1.655739 6.207659\nCa Mo N\n2 2 6\ndirect\n0.623930 0.623930 0.668650 Ca\n0.376070 0.376070 0.331350 Ca\n0.848130 0.848130 0.857150 Mo\n0.151870 0.151870 0.142850 Mo\n0.321090 0.321090 0.988530 N\n0.156180 0.156180 0.418670 N\n0.999920 0.999920 0.105620 N\n0.000080 0.000080 0.894380 N\n0.678910 0.678910 0.011470 N\n0.843820 0.843820 0.581330 N\n",
"nsites": 10,
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"elements": [
"Ca",
"Mo",
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],
"chemical_system": "Ca-Mo-N",
"density": 4.1111381184415094,
"density_atomic": 0.06952964686101488,
"volume": 143.82354076944085,
"volume_molar": 8.661256071151715,
"formula_full": "Ca2 Mo2 N6",
"formula_reduced": "CaMoN3",
"formula_anonymous": "ABC3",
"energy": -83.65483229,
"energy_per_atom": -8.365483229,
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"updated_at": "2021-11-28T01:37:15.729000Z",
"spacegroup": 12
},
{
"id": "mp-1233016",
"created_at": "2022-09-04T14:45:54.194556Z",
"structure_string": "Sr2 Pr2 Mg1 Fe2 Ru2 O12\n1.0\n0.046885 -5.654546 0.307623\n-5.534458 0.048148 0.014774\n0.002511 0.411913 -8.939256\nSr Pr Mg Fe Ru O\n2 2 1 2 2 12\ndirect\n0.424761 0.516970 0.788418 Sr\n0.994129 0.019809 0.235059 Sr\n0.893951 0.030277 0.831823 Pr\n0.474212 0.478939 0.248258 Pr\n0.215237 0.021991 0.593283 Mg\n0.967756 0.520204 0.044669 Fe\n0.611997 0.970987 0.460625 Fe\n0.048987 0.502697 0.483540 Ru\n0.459439 0.996128 0.008785 Ru\n0.046275 0.335301 0.682886 O\n0.464482 0.048587 0.773836 O\n0.037609 0.586204 0.254731 O\n0.500949 0.908723 0.236912 O\n0.261288 0.233202 0.421138 O\n0.729107 0.252892 0.039564 O\n0.700975 0.734530 0.984642 O\n0.355438 0.706565 0.518314 O\n0.902205 0.825810 0.580729 O\n0.178033 0.761230 0.959892 O\n0.219331 0.264361 0.034811 O\n0.763836 0.296498 0.418090 O\n",
"nsites": 21,
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"elements": [
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"Pr",
"Mg",
"Fe",
"Ru",
"O"
],
"chemical_system": "Fe-Mg-O-Pr-Ru-Sr",
"density": 5.87482457640654,
"density_atomic": 0.07526055010308925,
"volume": 279.03064714827275,
"volume_molar": 8.001723016575196,
"formula_full": "Sr2 Pr2 Mg1 Fe2 Ru2 O12",
"formula_reduced": "Sr2Pr2MgFe2(RuO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -158.91079529,
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"updated_at": "2021-11-28T01:37:15.673000Z",
"spacegroup": 1
},
{
"id": "mp-8432",
"created_at": "2022-09-04T14:45:54.321035Z",
"structure_string": "Ca2 Cu2 P2\n1.0\n2.019023 -3.497051 0.000000\n2.019023 3.497051 0.000000\n0.000000 0.000000 7.889974\nCa Cu P\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.750000 Cu\n0.666667 0.333333 0.250000 Cu\n0.666667 0.333333 0.750000 P\n0.333333 0.666667 0.250000 P\n",
"nsites": 6,
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"elements": [
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"Cu",
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"chemical_system": "Ca-Cu-P",
"density": 4.012066583735521,
"density_atomic": 0.05385207604142164,
"volume": 111.41631745793705,
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"formula_full": "Ca2 Cu2 P2",
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"formula_anonymous": "ABC",
"energy": -28.19655048,
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"updated_at": "2021-11-28T01:37:13.410000Z",
"spacegroup": 194
},
{
"id": "mp-754946",
"created_at": "2022-09-04T14:45:54.324294Z",
"structure_string": "Li4 Cr4 Fe2 O12\n1.0\n5.077890 0.005496 0.000000\n-2.547071 4.392883 0.000000\n0.000000 0.000000 10.138284\nLi Cr Fe O\n4 4 2 12\ndirect\n0.151884 0.651884 0.750000 Li\n0.348116 0.848116 0.250000 Li\n0.651884 0.151884 0.750000 Li\n0.848116 0.348116 0.250000 Li\n0.163688 0.836312 0.500000 Cr\n0.336312 0.663688 0.000000 Cr\n0.663688 0.336312 0.000000 Cr\n0.836312 0.163688 0.500000 Cr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.006784 0.674916 0.105284 O\n0.993216 0.325084 0.894716 O\n0.174916 0.506784 0.394716 O\n0.493216 0.825084 0.605284 O\n0.188078 0.188078 0.599360 O\n0.311922 0.311922 0.099360 O\n0.688078 0.688078 0.900640 O\n0.325084 0.993216 0.894716 O\n0.811922 0.811922 0.400640 O\n0.506784 0.174916 0.394716 O\n0.825084 0.493216 0.605284 O\n0.674916 0.006784 0.105284 O\n",
"nsites": 22,
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"elements": [
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"Cr",
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],
"chemical_system": "Cr-Fe-Li-O",
"density": 3.958360291276076,
"density_atomic": 0.09721937903186416,
"volume": 226.29233203381585,
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"formula_full": "Li4 Cr4 Fe2 O12",
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"energy": -167.4220454,
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"spacegroup": 64
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{
"id": "mp-504367",
"created_at": "2022-09-04T14:45:54.642725Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n4.931704 8.491221 0.000000\n-4.931704 8.491221 0.000000\n0.000000 0.233559 13.998000\nLi V P O\n12 6 16 58\ndirect\n0.081881 0.694238 0.438735 Li\n0.344249 0.332511 0.613168 Li\n0.332511 0.344249 0.113168 Li\n0.694238 0.081881 0.938735 Li\n0.775159 0.911364 0.561125 Li\n0.086432 0.224195 0.936668 Li\n0.911364 0.775159 0.061125 Li\n0.224195 0.086432 0.436668 Li\n0.322203 0.907536 0.054558 Li\n0.329361 0.770467 0.562037 Li\n0.907536 0.322203 0.554558 Li\n0.770467 0.329361 0.062037 Li\n0.564585 0.434297 0.253351 V\n0.570221 0.997213 0.750996 V\n0.433877 0.998302 0.249349 V\n0.997213 0.570221 0.250996 V\n0.998302 0.433877 0.749349 V\n0.434297 0.564585 0.753351 V\n0.229055 0.685241 0.161877 P\n0.092499 0.678872 0.659358 P\n0.685241 0.229055 0.661877 P\n0.333608 0.328688 0.872453 P\n0.328688 0.333608 0.372453 P\n0.678872 0.092499 0.159358 P\n0.764123 0.913374 0.343661 P\n0.093128 0.232540 0.155436 P\n0.913374 0.764123 0.843661 P\n0.232540 0.093128 0.655436 P\n0.315970 0.911210 0.838498 P\n0.664121 0.670491 0.126999 P\n0.670491 0.664121 0.626999 P\n0.319692 0.764748 0.346045 P\n0.911210 0.315970 0.338498 P\n0.764748 0.319692 0.846045 P\n0.204610 0.775770 0.261764 O\n0.246594 0.752399 0.438804 O\n0.254876 0.666528 0.656632 O\n0.005587 0.782634 0.751548 O\n0.373749 0.518209 0.171249 O\n0.081338 0.663464 0.160349 O\n0.336092 0.474792 0.826092 O\n0.518209 0.373749 0.671249 O\n0.752399 0.246594 0.938804 O\n0.775770 0.204610 0.761764 O\n0.666528 0.254875 0.156632 O\n0.179986 0.487462 0.337113 O\n0.117888 0.510212 0.675843 O\n0.474792 0.336092 0.326092 O\n0.330837 0.331677 0.979418 O\n0.331677 0.330837 0.479418 O\n0.487462 0.179986 0.837113 O\n0.118508 0.373609 0.173878 O\n0.184353 0.326671 0.833685 O\n0.663464 0.081338 0.660349 O\n0.782634 0.005587 0.251548 O\n0.760742 0.991002 0.434529 O\n0.755765 0.998110 0.071246 O\n0.510212 0.117888 0.175843 O\n0.326671 0.184353 0.333685 O\n0.373609 0.118508 0.673878 O\n0.082086 0.254316 0.653772 O\n0.748860 0.914159 0.837148 O\n0.998110 0.755765 0.571246 O\n0.991002 0.760742 0.934529 O\n0.002732 0.243495 0.427753 O\n0.004577 0.210243 0.247367 O\n0.615639 0.901105 0.326373 O\n0.914159 0.748860 0.337148 O\n0.254316 0.082086 0.153772 O\n0.673284 0.811686 0.663953 O\n0.476859 0.903389 0.817804 O\n0.243495 0.002732 0.927753 O\n0.251904 0.998195 0.567618 O\n0.210243 0.004577 0.747367 O\n0.326797 0.918024 0.339826 O\n0.811686 0.673284 0.163953 O\n0.513438 0.820668 0.170896 O\n0.901105 0.615639 0.826373 O\n0.652846 0.677317 0.020913 O\n0.677317 0.652846 0.520913 O\n0.903389 0.476859 0.317804 O\n0.520093 0.663012 0.670065 O\n0.335451 0.748536 0.837017 O\n0.820668 0.513438 0.670896 O\n0.233324 0.781189 0.080818 O\n0.481468 0.621342 0.326795 O\n0.663012 0.520093 0.170065 O\n0.621342 0.481468 0.826795 O\n0.918024 0.326797 0.839826 O\n0.998195 0.251904 0.067618 O\n0.748536 0.335451 0.337017 O\n0.781189 0.233324 0.580818 O\n",
"nsites": 92,
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"elements": [
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"V",
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],
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"density": 2.5672060078918486,
"density_atomic": 0.07847380224194396,
"volume": 1172.3657752220695,
"volume_molar": 7.674077957167198,
"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
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"energy": -695.9481931700001,
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"updated_at": "2021-11-28T01:37:13.522000Z",
"spacegroup": 9
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{
"id": "mp-1037710",
"created_at": "2022-09-04T14:45:54.656584Z",
"structure_string": "K1 Y1 Mg30 O32\n1.0\n8.646728 0.000000 0.000000\n0.000000 8.646728 0.000000\n0.000000 0.000000 8.637208\nK Y Mg O\n1 1 30 32\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Y\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\n0.255809 0.255809 0.000000 Mg\n0.744191 0.255809 0.000000 Mg\n0.255809 0.744191 0.000000 Mg\n0.744191 0.744191 0.000000 Mg\n0.251434 0.251434 0.500000 Mg\n0.748566 0.251434 0.500000 Mg\n0.251434 0.748566 0.500000 Mg\n0.748566 0.748566 0.500000 Mg\n0.257273 0.000000 0.256037 Mg\n0.742727 0.000000 0.256037 Mg\n0.249876 0.500000 0.251813 Mg\n0.750124 0.500000 0.251813 Mg\n0.257273 0.000000 0.743963 Mg\n0.742727 0.000000 0.743963 Mg\n0.249876 0.500000 0.748187 Mg\n0.750124 0.500000 0.748187 Mg\n0.000000 0.257273 0.256037 Mg\n0.500000 0.249876 0.251813 Mg\n0.000000 0.742727 0.256037 Mg\n0.500000 0.750124 0.251813 Mg\n0.000000 0.257273 0.743963 Mg\n0.500000 0.249876 0.748187 Mg\n0.000000 0.742727 0.743963 Mg\n0.500000 0.750124 0.748187 Mg\n0.000000 0.000000 0.259343 O\n0.500000 0.000000 0.255989 O\n0.000000 0.500000 0.255989 O\n0.500000 0.500000 0.273746 O\n0.000000 0.000000 0.740657 O\n0.500000 0.000000 0.744011 O\n0.000000 0.500000 0.744011 O\n0.500000 0.500000 0.726254 O\n0.249357 0.249357 0.249441 O\n0.750643 0.249357 0.249441 O\n0.249357 0.750643 0.249441 O\n0.750643 0.750643 0.249441 O\n0.249357 0.249357 0.750559 O\n0.750643 0.249357 0.750559 O\n0.249357 0.750643 0.750559 O\n0.750643 0.750643 0.750559 O\n0.255954 0.000000 0.000000 O\n0.744046 0.000000 0.000000 O\n0.227211 0.500000 0.000000 O\n0.772789 0.500000 0.000000 O\n0.249751 0.000000 0.500000 O\n0.750249 0.000000 0.500000 O\n0.245266 0.500000 0.500000 O\n0.754734 0.500000 0.500000 O\n0.000000 0.255954 0.000000 O\n0.500000 0.227211 0.000000 O\n0.000000 0.744046 0.000000 O\n0.500000 0.772789 0.000000 O\n0.000000 0.249751 0.500000 O\n0.500000 0.245266 0.500000 O\n0.000000 0.750249 0.500000 O\n0.500000 0.754734 0.500000 O\n",
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{
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{
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