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{
"id": "mp-1093563",
"created_at": "2022-09-04T14:44:13.895351Z",
"structure_string": "Cs1 Rb1 Au2\n1.0\n-6.568763 6.701836 9.485725\n6.568763 -6.701836 9.485725\n6.568763 6.701836 -9.485725\nCs Rb Au\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Rb\n0.000000 0.245819 0.245819 Au\n0.000000 0.754181 0.754181 Au\n",
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"formula_full": "Cs1 Rb1 Au2",
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{
"id": "mp-26989",
"created_at": "2022-09-04T14:39:32.395151Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n-0.000019 0.000005 5.036295\n10.194588 0.000296 -0.000038\n0.000196 6.800375 0.000011\nLi Co P O\n4 4 4 16\ndirect\n0.687203 0.154081 0.712904 Li\n0.187199 0.345925 0.212916 Li\n0.312786 0.845921 0.212901 Li\n0.812783 0.654076 0.712904 Li\n0.186816 0.345280 0.715447 Co\n0.686863 0.154703 0.215403 Co\n0.813171 0.654706 0.215454 Co\n0.313179 0.845281 0.715449 Co\n0.184651 0.095106 0.962478 P\n0.684587 0.404928 0.462581 P\n0.315419 0.595260 0.962590 P\n0.815414 0.904695 0.462575 P\n0.199553 0.661097 0.774529 O\n0.300587 0.160975 0.774457 O\n0.800525 0.339055 0.274561 O\n0.699588 0.838870 0.274521 O\n0.255845 0.946908 0.960617 O\n0.244122 0.447015 0.960700 O\n0.755835 0.553112 0.460639 O\n0.744115 0.052942 0.460686 O\n0.698265 0.839553 0.650587 O\n0.198250 0.660407 0.150582 O\n0.801612 0.339653 0.650582 O\n0.301573 0.160386 0.150506 O\n0.121357 0.883171 0.465225 O\n0.378644 0.383335 0.465159 O\n0.621355 0.616818 0.965249 O\n0.878705 0.116739 0.965103 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Co-Li-O-P",
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"density_atomic": 0.08019445303618475,
"volume": 349.15133079548593,
"volume_molar": 7.5094230735419245,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -204.24245066,
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"total_magnetization": 1.46e-05,
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"updated_at": "2021-11-28T01:34:32.052000Z",
"spacegroup": 33
},
{
"id": "mp-1041714",
"created_at": "2022-09-04T14:45:27.113977Z",
"structure_string": "Zn2 Sn2 P4 O14\n1.0\n6.696783 0.000000 0.000000\n2.710950 6.297834 0.000000\n1.229754 0.074373 6.926166\nZn Sn P O\n2 2 4 14\ndirect\n0.404593 0.652720 0.687443 Zn\n0.595407 0.347280 0.312557 Zn\n0.260931 0.115445 0.154432 Sn\n0.739069 0.884555 0.845568 Sn\n0.174814 0.666191 0.125816 P\n0.825186 0.333809 0.874184 P\n0.253358 0.224779 0.615497 P\n0.746642 0.775221 0.384503 P\n0.154315 0.724197 0.910099 O\n0.845685 0.275803 0.089901 O\n0.196109 0.831635 0.243046 O\n0.803891 0.168365 0.756954 O\n0.352630 0.445047 0.150577 O\n0.647370 0.554953 0.849423 O\n0.610313 0.632062 0.426537 O\n0.389687 0.367938 0.573463 O\n0.139743 0.217523 0.447501 O\n0.860257 0.782477 0.552499 O\n0.057868 0.354100 0.786432 O\n0.618636 0.995773 0.301916 O\n0.381364 0.004227 0.698084 O\n0.942132 0.645900 0.213568 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Sn",
"P",
"O"
],
"chemical_system": "O-P-Sn-Zn",
"density": 4.070871441062922,
"density_atomic": 0.07531341646170693,
"volume": 292.11262791651325,
"volume_molar": 7.9961061958488555,
"formula_full": "Zn2 Sn2 P4 O14",
"formula_reduced": "ZnSnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -153.04895642,
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"updated_at": "2021-11-28T01:36:54.272000Z",
"spacegroup": 2
},
{
"id": "mp-1037677",
"created_at": "2022-09-04T14:48:26.546774Z",
"structure_string": "Li1 Mg30 Fe1 O32\n1.0\n8.506720 0.000000 0.000000\n0.000000 8.506720 0.000000\n0.000000 0.000000 8.509231\nLi Mg Fe O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.249048 0.255668 Mg\n0.000000 0.249048 0.744332 Mg\n0.000000 0.750952 0.255668 Mg\n0.000000 0.750952 0.744332 Mg\n0.500000 0.249915 0.251239 Mg\n0.500000 0.249915 0.748761 Mg\n0.500000 0.750085 0.251239 Mg\n0.500000 0.750085 0.748761 Mg\n0.249048 0.000000 0.255668 Mg\n0.249048 0.000000 0.744332 Mg\n0.249915 0.500000 0.251239 Mg\n0.249915 0.500000 0.748761 Mg\n0.750952 0.000000 0.255668 Mg\n0.750952 0.000000 0.744332 Mg\n0.750085 0.500000 0.251239 Mg\n0.750085 0.500000 0.748761 Mg\n0.251639 0.251639 0.000000 Mg\n0.247047 0.247047 0.500000 Mg\n0.251639 0.748361 0.000000 Mg\n0.247047 0.752953 0.500000 Mg\n0.748361 0.251639 0.000000 Mg\n0.752953 0.247047 0.500000 Mg\n0.748361 0.748361 0.000000 Mg\n0.752953 0.752953 0.500000 Mg\n0.000000 0.000000 0.000000 Fe\n0.245600 0.000000 0.000000 O\n0.254493 0.000000 0.500000 O\n0.249247 0.500000 0.000000 O\n0.250516 0.500000 0.500000 O\n0.754400 0.000000 0.000000 O\n0.745507 0.000000 0.500000 O\n0.750753 0.500000 0.000000 O\n0.749484 0.500000 0.500000 O\n0.249709 0.249709 0.248695 O\n0.249709 0.249709 0.751305 O\n0.249709 0.750291 0.248695 O\n0.249709 0.750291 0.751305 O\n0.750291 0.249709 0.248695 O\n0.750291 0.249709 0.751305 O\n0.750291 0.750291 0.248695 O\n0.750291 0.750291 0.751305 O\n0.000000 0.000000 0.238595 O\n0.000000 0.000000 0.761405 O\n0.000000 0.500000 0.247724 O\n0.000000 0.500000 0.752276 O\n0.500000 0.000000 0.247724 O\n0.500000 0.000000 0.752276 O\n0.500000 0.500000 0.248984 O\n0.500000 0.500000 0.751016 O\n0.000000 0.245600 0.000000 O\n0.000000 0.254493 0.500000 O\n0.000000 0.754400 0.000000 O\n0.000000 0.745507 0.500000 O\n0.500000 0.249247 0.000000 O\n0.500000 0.250516 0.500000 O\n0.500000 0.750753 0.000000 O\n0.500000 0.749484 0.500000 O\n",
"nsites": 64,
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"elements": [
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"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mg-O",
"density": 3.5162875942881353,
"density_atomic": 0.10393585285325077,
"volume": 615.7644185626971,
"volume_molar": 5.794093755600186,
"formula_full": "Li1 Mg30 Fe1 O32",
"formula_reduced": "LiMg30FeO32",
"formula_anonymous": "ABC30D32",
"energy": -407.56812214,
"energy_per_atom": -6.3682519084375,
"energy_above_hull": null,
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"energy_uncorrected": -383.32812214,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:37.524000Z",
"spacegroup": 123
},
{
"id": "mp-1218580",
"created_at": "2022-09-04T14:39:21.833560Z",
"structure_string": "Sr2 Ca2 Ti4 Ge4 O20\n1.0\n9.065321 0.000000 0.000000\n0.000000 6.821327 0.000000\n0.000000 2.974760 6.670426\nSr Ca Ti Ge O\n2 2 4 4 20\ndirect\n0.077654 0.749258 0.492770 Sr\n0.577654 0.250742 0.507230 Sr\n0.924474 0.249959 0.004898 Ca\n0.424474 0.750041 0.995102 Ca\n0.246581 0.246491 0.766696 Ti\n0.746581 0.753509 0.233304 Ti\n0.752183 0.744323 0.740412 Ti\n0.252183 0.255677 0.259588 Ti\n0.066250 0.752308 0.995057 Ge\n0.566250 0.247692 0.004943 Ge\n0.935176 0.248076 0.504106 Ge\n0.435176 0.751924 0.495894 Ge\n0.315582 0.950232 0.328191 O\n0.815582 0.049768 0.671809 O\n0.692824 0.060208 0.171645 O\n0.192824 0.939792 0.828355 O\n0.181755 0.246646 0.000100 O\n0.681755 0.753354 0.999900 O\n0.806314 0.752565 0.500902 O\n0.306314 0.247435 0.499098 O\n0.040569 0.343403 0.655123 O\n0.540569 0.656597 0.344877 O\n0.956406 0.640205 0.860276 O\n0.456406 0.359795 0.139724 O\n0.192496 0.564537 0.162790 O\n0.692496 0.435463 0.837210 O\n0.815561 0.448649 0.337087 O\n0.315561 0.551351 0.662913 O\n0.455322 0.140050 0.866218 O\n0.955322 0.859950 0.133782 O\n0.540852 0.842527 0.651778 O\n0.040852 0.157473 0.348222 O\n",
"nsites": 32,
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"elements": [
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"Ca",
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"density": 4.256843710887631,
"density_atomic": 0.07757903115650687,
"volume": 412.48259385250174,
"volume_molar": 7.762588253842738,
"formula_full": "Sr2 Ca2 Ti4 Ge4 O20",
"formula_reduced": "SrCaTi2(GeO5)2",
"formula_anonymous": "ABC2D2E10",
"energy": -253.91593071,
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"spacegroup": 4
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{
"id": "mp-556146",
"created_at": "2022-09-04T14:44:11.570569Z",
"structure_string": "Sn4 C4 S4 N4 F4\n1.0\n4.399136 0.000000 0.000000\n0.000000 7.812537 0.000000\n0.000000 0.000000 12.442197\nSn C S N F\n4 4 4 4 4\ndirect\n0.250000 0.640010 0.594301 Sn\n0.750000 0.359990 0.405699 Sn\n0.750000 0.859990 0.094301 Sn\n0.250000 0.140010 0.905699 Sn\n0.750000 0.569069 0.891646 C\n0.750000 0.069069 0.608354 C\n0.250000 0.930931 0.391646 C\n0.250000 0.430931 0.108354 C\n0.750000 0.919483 0.698187 S\n0.250000 0.080517 0.301813 S\n0.250000 0.580517 0.198187 S\n0.750000 0.419483 0.801813 S\n0.750000 0.182577 0.544979 N\n0.250000 0.817423 0.455021 N\n0.250000 0.317423 0.044979 N\n0.750000 0.682577 0.955021 N\n0.250000 0.921691 0.027225 F\n0.750000 0.578309 0.527225 F\n0.250000 0.421691 0.472775 F\n0.750000 0.078309 0.972775 F\n",
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"elements": [
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],
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"formula_full": "Sn4 C4 S4 N4 F4",
"formula_reduced": "SnCSNF",
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"spacegroup": 62
},
{
"id": "mp-1521521",
"created_at": "2022-09-04T14:43:39.708840Z",
"structure_string": "K1 Sm1 Ti1 Sn1 O6\n1.0\n0.000000 -3.996615 -3.996615\n3.996615 0.000000 -3.996615\n3.996615 -3.996615 0.000000\nK Sm Ti Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sm\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Sn\n0.744112 0.255888 0.255888 O\n0.255888 0.744112 0.744112 O\n0.744112 0.255888 0.744112 O\n0.255888 0.744112 0.255888 O\n0.744112 0.744112 0.255888 O\n0.255888 0.255888 0.744112 O\n",
"nsites": 10,
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"density": 5.879102766756062,
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"volume": 127.6753149198278,
"volume_molar": 7.688787180245311,
"formula_full": "K1 Sm1 Ti1 Sn1 O6",
"formula_reduced": "KSmTiSnO6",
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"energy": -75.72162754,
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{
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0.746390 Be\n0.530185 0.758860 0.753610 Be\n0.469815 0.741140 0.253610 Be\n0.969815 0.258860 0.246390 Be\n0.705067 0.550234 0.056562 Be\n0.155265 0.277291 0.178592 H\n0.655265 0.722709 0.321408 H\n0.344735 0.777291 0.821408 H\n0.844735 0.222709 0.678592 H\n0.844735 0.722709 0.821408 H\n0.344735 0.277291 0.678592 H\n0.655265 0.222709 0.178592 H\n0.155265 0.777291 0.321408 H\n0.059008 0.352650 0.121733 H\n0.559008 0.647350 0.378267 H\n0.440992 0.852650 0.878267 H\n0.940992 0.147350 0.621733 H\n0.940992 0.647350 0.878267 H\n0.440992 0.352650 0.621733 H\n0.559008 0.147350 0.121733 H\n0.059008 0.852650 0.378267 H\n0.808204 0.351869 0.190251 H\n0.308204 0.648131 0.309749 H\n0.691796 0.851869 0.809749 H\n0.191796 0.148131 0.690251 H\n0.191796 0.648131 0.809749 H\n0.691796 0.351869 0.690251 H\n0.308204 0.148131 0.190251 H\n0.808204 0.851869 0.309749 H\n0.777018 0.290336 0.294832 H\n0.277018 0.709664 0.205168 H\n0.722982 0.790336 0.705168 H\n0.222982 0.209664 0.794832 H\n0.222982 0.709664 0.705168 H\n0.722982 0.290336 0.794832 H\n0.277018 0.209664 0.294832 H\n0.777018 0.790336 0.205168 H\n0.933039 0.146865 0.380865 H\n0.433039 0.853135 0.119135 H\n0.566961 0.646865 0.619135 H\n0.066961 0.353135 0.880865 H\n0.066961 0.853135 0.619135 H\n0.566961 0.146865 0.880865 H\n0.433039 0.353135 0.380865 H\n0.933039 0.646865 0.119135 H\n0.071282 0.134790 0.342150 H\n0.571282 0.865210 0.157850 H\n0.428718 0.634790 0.657850 H\n0.853458 0.993096 0.545136 H\n0.928718 0.365210 0.842150 H\n0.428718 0.134790 0.842150 H\n0.571282 0.365210 0.342150 H\n0.071282 0.634790 0.157850 H\n0.612292 0.943200 0.324388 H\n0.112292 0.056800 0.175612 H\n0.887708 0.443200 0.675612 H\n0.387708 0.556800 0.824388 H\n0.387708 0.056800 0.675612 H\n0.887708 0.943200 0.824388 H\n0.112292 0.556800 0.324388 H\n0.612292 0.443200 0.175612 H\n0.582844 0.064426 0.304794 H\n0.082844 0.935574 0.195206 H\n0.917156 0.564426 0.695206 H\n0.417156 0.435574 0.804794 H\n0.417156 0.935574 0.695206 H\n0.917156 0.064426 0.804794 H\n0.082844 0.435574 0.304794 H\n0.582844 0.564426 0.195206 H\n0.668413 0.226292 0.438539 H\n0.168413 0.773708 0.061461 H\n0.831587 0.726292 0.561461 H\n0.331587 0.273708 0.938539 H\n0.331587 0.773708 0.561461 H\n0.831587 0.226292 0.938539 H\n0.168413 0.273708 0.438539 H\n0.668413 0.726292 0.061461 H\n0.756109 0.197208 0.533754 H\n0.256109 0.802792 0.966246 H\n0.743891 0.697208 0.466246 H\n0.243891 0.302792 0.033754 H\n0.243891 0.802792 0.466246 H\n0.743891 0.197208 0.033754 H\n0.256109 0.302792 0.533754 H\n0.756109 0.697208 0.966246 H\n0.802843 0.398765 0.020334 H\n0.302843 0.601235 0.479666 H\n0.697157 0.898765 0.979666 H\n0.197157 0.101235 0.520334 H\n0.197157 0.601235 0.979666 H\n0.697157 0.398765 0.520334 H\n0.302843 0.101235 0.020334 H\n0.802843 0.898765 0.479666 H\n0.853458 0.493096 0.954864 H\n0.353458 0.506904 0.545136 H\n0.646542 0.993096 0.045136 H\n0.146542 0.006904 0.454864 H\n0.146542 0.506904 0.045136 H\n0.646542 0.493096 0.454864 H\n0.353458 0.006904 0.954864 H\n0.928718 0.865210 0.657850 H\n0.278988 0.532417 0.509539 N\n0.493256 0.828777 0.171137 N\n0.506744 0.671223 0.671137 N\n0.006744 0.328777 0.828863 N\n0.006744 0.828777 0.671137 N\n0.506744 0.171223 0.828863 N\n0.493256 0.328777 0.328863 N\n0.993256 0.671223 0.171137 N\n0.612592 0.013528 0.357509 N\n0.112592 0.986472 0.142491 N\n0.887408 0.513528 0.642491 N\n0.387408 0.486472 0.857509 N\n0.387408 0.986472 0.642491 N\n0.887408 0.013528 0.857509 N\n0.112592 0.486472 0.357509 N\n0.612592 0.513528 0.142491 N\n0.704485 0.167395 0.478303 N\n0.204485 0.832605 0.021697 N\n0.795515 0.667395 0.521697 N\n0.295515 0.332605 0.978303 N\n0.295515 0.832605 0.521697 N\n0.795515 0.167395 0.978303 N\n0.204485 0.332605 0.478303 N\n0.704485 0.667395 0.021697 N\n0.844733 0.818656 0.247664 N\n0.278988 0.032417 0.990461 N\n0.721012 0.467583 0.490461 N\n0.221012 0.532417 0.009539 N\n0.221012 0.032417 0.490461 N\n0.721012 0.967583 0.009539 N\n0.993256 0.171223 0.328863 N\n0.778988 0.467583 0.990461 N\n0.344733 0.181344 0.252336 N\n0.655267 0.318656 0.752336 N\n0.155267 0.681344 0.747664 N\n0.155267 0.181344 0.752336 N\n0.655267 0.818656 0.747664 N\n0.344733 0.681344 0.247664 N\n0.844733 0.318656 0.252336 N\n0.067757 0.786363 0.338552 N\n0.567757 0.213637 0.161448 N\n0.432243 0.286363 0.661448 N\n0.932243 0.713637 0.838552 N\n0.932243 0.213637 0.661448 N\n0.432243 0.786363 0.838552 N\n0.567757 0.713637 0.338552 N\n0.067757 0.286363 0.161448 N\n0.778988 0.967583 0.509539 N\n",
"nsites": 176,
"nelements": 4,
"elements": [
"K",
"Be",
"H",
"N"
],
"chemical_system": "Be-H-K-N",
"density": 1.300183440051307,
"density_atomic": 0.08955121318178888,
"volume": 1965.3558421673213,
"volume_molar": 6.724800866488609,
"formula_full": "K16 Be16 H96 N48",
"formula_reduced": "KBe(H2N)3",
"formula_anonymous": "ABC3D6",
"energy": -909.17508345,
"energy_per_atom": -5.165767519602273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -891.84708345,
"band_gap": 2.8280000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.009000Z",
"spacegroup": 61
}
]
}