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{
"id": "mp-752883",
"created_at": "2022-09-04T14:44:14.344269Z",
"structure_string": "Li4 Fe6 O12\n1.0\n0.000000 4.510520 8.581765\n2.866078 0.000000 8.581765\n2.866078 4.510520 0.000000\nLi Fe O\n4 6 12\ndirect\n0.419711 0.419711 0.080289 Li\n0.080289 0.080289 0.419711 Li\n0.169711 0.169711 0.830289 Li\n0.830289 0.830289 0.169711 Li\n0.913347 0.913347 0.586653 Fe\n0.000000 0.000000 0.000000 Fe\n0.586653 0.586653 0.913347 Fe\n0.663347 0.663347 0.336653 Fe\n0.250000 0.250000 0.250000 Fe\n0.336653 0.336653 0.663347 Fe\n0.128335 0.698265 0.820908 O\n0.698265 0.128335 0.352492 O\n0.217364 0.782636 0.217364 O\n0.820908 0.352492 0.128335 O\n0.782636 0.217364 0.782636 O\n0.352492 0.820908 0.698265 O\n0.429092 0.897508 0.121665 O\n0.897508 0.429092 0.551735 O\n0.032636 0.467364 0.032636 O\n0.467364 0.032636 0.467364 O\n0.551735 0.121665 0.897508 O\n0.121665 0.551735 0.429092 O\n",
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{
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"structure_string": "Na1 Sr1 Pr1 W1 O6\n1.0\n-0.000000 -4.281158 -4.281158\n4.281158 0.000000 -4.281158\n4.281158 -4.281158 -0.000000\nNa Sr Pr W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 W\n0.727594 0.272406 0.272406 O\n0.272406 0.727594 0.727594 O\n0.727594 0.272406 0.727594 O\n0.272406 0.727594 0.272406 O\n0.727594 0.727594 0.272406 O\n0.272406 0.272406 0.727594 O\n",
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],
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"density_atomic": 0.06372153599772494,
"volume": 156.93281468226112,
"volume_molar": 9.450714998795712,
"formula_full": "Na1 Sr1 Pr1 W1 O6",
"formula_reduced": "NaSrPrWO6",
"formula_anonymous": "ABCDE6",
"energy": -78.26295157,
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"updated_at": "2021-11-28T01:36:28.255000Z",
"spacegroup": 216
},
{
"id": "mp-26013",
"created_at": "2022-09-04T14:44:14.354301Z",
"structure_string": "Li2 Mo4 P6 O24\n1.0\n8.527577 0.000000 0.000000\n4.199631 7.428416 0.000000\n4.220184 2.508821 7.737762\nLi Mo P O\n2 4 6 24\ndirect\n0.740974 0.073405 0.868719 Li\n0.259026 0.926595 0.131281 Li\n0.347123 0.357162 0.946439 Mo\n0.652877 0.642838 0.053561 Mo\n0.855397 0.850066 0.429687 Mo\n0.144603 0.149934 0.570313 Mo\n0.461481 0.034011 0.753972 P\n0.033036 0.752920 0.746127 P\n0.538519 0.965989 0.246028 P\n0.966964 0.247080 0.253873 P\n0.252894 0.536833 0.247925 P\n0.747106 0.463167 0.752075 P\n0.737647 0.878093 0.267329 O\n0.511111 0.827421 0.199534 O\n0.614832 0.995271 0.591059 O\n0.462153 0.509061 0.201217 O\n0.105961 0.899324 0.721129 O\n0.127447 0.740998 0.255832 O\n0.894039 0.100676 0.278871 O\n0.220274 0.509057 0.109412 O\n0.459334 0.853202 0.914976 O\n0.262353 0.121907 0.732671 O\n0.008415 0.791569 0.574773 O\n0.165190 0.206684 0.112552 O\n0.779726 0.490943 0.890588 O\n0.488889 0.172579 0.800466 O\n0.385168 0.004729 0.408941 O\n0.537847 0.490939 0.798783 O\n0.833912 0.450793 0.199541 O\n0.166088 0.549207 0.800459 O\n0.872553 0.259002 0.744168 O\n0.834810 0.793316 0.887448 O\n0.540666 0.146798 0.085024 O\n0.195197 0.394290 0.423348 O\n0.991585 0.208431 0.425227 O\n0.804803 0.605710 0.576652 O\n",
"nsites": 36,
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"elements": [
"Li",
"Mo",
"P",
"O"
],
"chemical_system": "Li-Mo-O-P",
"density": 3.277550922102524,
"density_atomic": 0.07344551272433922,
"volume": 490.15928495342786,
"volume_molar": 8.199467246695813,
"formula_full": "Li2 Mo4 P6 O24",
"formula_reduced": "LiMo2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -288.63951913000005,
"energy_per_atom": -8.017764420277778,
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"updated_at": "2021-11-28T01:36:26.471000Z",
"spacegroup": 2
},
{
"id": "mp-866065",
"created_at": "2022-09-04T14:44:14.355777Z",
"structure_string": "Nd1 Mg1 Cd2\n1.0\n0.000000 3.678529 3.678529\n3.678529 0.000000 3.678529\n3.678529 3.678529 0.000000\nNd Mg Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n",
"nsites": 4,
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"elements": [
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"Mg",
"Cd"
],
"chemical_system": "Cd-Mg-Nd",
"density": 6.561402518345367,
"density_atomic": 0.0401797696942559,
"volume": 99.55258654884327,
"volume_molar": 14.987992230480419,
"formula_full": "Nd1 Mg1 Cd2",
"formula_reduced": "NdMgCd2",
"formula_anonymous": "ABC2",
"energy": -9.55004788,
"energy_per_atom": -2.38751197,
"energy_above_hull": null,
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"energy_uncorrected": -9.55004788,
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"total_magnetization": 0.0052014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.462000Z",
"spacegroup": 225
},
{
"id": "mp-1101108",
"created_at": "2022-09-04T14:44:14.407996Z",
"structure_string": "Ti2 Fe3 Bi3 Pb2 O15\n1.0\n18.992072 0.045072 0.000000\n3.807429 3.807429 0.000000\n0.000000 0.000000 4.793231\nTi Fe Bi Pb O\n2 3 3 2 15\ndirect\n0.002891 0.492773 0.546861 Ti\n0.197109 0.507227 0.546861 Ti\n0.399038 0.502406 0.540868 Fe\n0.600000 0.500000 0.533905 Fe\n0.800962 0.497594 0.540868 Fe\n0.404576 0.988560 0.956742 Bi\n0.600000 0.000000 0.967870 Bi\n0.795424 0.011440 0.956742 Bi\n0.990179 0.024552 0.006774 Pb\n0.209821 0.975448 0.006774 Pb\n0.993028 0.517431 0.180495 O\n0.100000 0.500000 0.647914 O\n0.206972 0.482569 0.180495 O\n0.100000 0.000000 0.647914 O\n0.301660 0.487317 0.677984 O\n0.406059 0.484852 0.155247 O\n0.301660 0.004383 0.677984 O\n0.501036 0.496524 0.679730 O\n0.600000 0.500000 0.149566 O\n0.501036 0.998297 0.679730 O\n0.698964 0.503476 0.679730 O\n0.793941 0.515148 0.155247 O\n0.698964 0.001703 0.679730 O\n0.898340 0.512683 0.677984 O\n0.898340 0.995617 0.677984 O\n",
"nsites": 25,
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"elements": [
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"Fe",
"Bi",
"Pb",
"O"
],
"chemical_system": "Bi-Fe-O-Pb-Ti",
"density": 7.417624379626206,
"density_atomic": 0.07230018035456932,
"volume": 345.7806035530867,
"volume_molar": 8.329357866697777,
"formula_full": "Ti2 Fe3 Bi3 Pb2 O15",
"formula_reduced": "Ti2Fe3Bi3Pb2O15",
"formula_anonymous": "A2B2C3D3E15",
"energy": -186.30656281,
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"updated_at": "2021-11-28T01:36:36.719000Z",
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},
{
"id": "mp-1219050",
"created_at": "2022-09-04T14:44:14.424713Z",
"structure_string": "Sn8 Ge4 Te12\n1.0\n4.385017 0.000000 0.000000\n0.000000 12.288649 0.000000\n0.000000 0.063808 14.333986\nSn Ge Te\n8 4 12\ndirect\n0.000000 0.116671 0.635411 Sn\n0.000000 0.116868 0.299804 Sn\n0.500000 0.385583 0.801985 Sn\n0.500000 0.386016 0.467391 Sn\n0.500000 0.383355 0.133519 Sn\n0.500000 0.882747 0.700050 Sn\n0.500000 0.882695 0.365957 Sn\n0.500000 0.883668 0.032406 Sn\n0.000000 0.626729 0.872257 Ge\n0.000000 0.626532 0.539161 Ge\n0.000000 0.626274 0.205638 Ge\n0.000000 0.128680 0.963863 Ge\n0.000000 0.850113 0.840102 Te\n0.000000 0.849410 0.506033 Te\n0.000000 0.849395 0.172424 Te\n0.000000 0.357895 0.661364 Te\n0.000000 0.358874 0.326683 Te\n0.000000 0.352598 0.992009 Te\n0.500000 0.139740 0.837471 Te\n0.500000 0.140035 0.494908 Te\n0.500000 0.138273 0.158177 Te\n0.500000 0.639729 0.664461 Te\n0.500000 0.639352 0.331156 Te\n0.500000 0.638768 0.997768 Te\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ge-Sn-Te",
"density": 5.958160270376622,
"density_atomic": 0.031071973990053414,
"volume": 772.4002346192342,
"volume_molar": 19.381262233058553,
"formula_full": "Sn8 Ge4 Te12",
"formula_reduced": "Sn2GeTe3",
"formula_anonymous": "AB2C3",
"energy": -97.6343868,
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"spacegroup": 6
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{
"id": "mp-778150",
"created_at": "2022-09-04T14:44:14.452892Z",
"structure_string": "Li18 Nb6 P16 O58\n1.0\n5.037391 -8.725018 0.000000\n5.037391 8.725018 0.000000\n0.000000 0.000000 13.980115\nLi Nb P O\n18 6 16 58\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.329838 0.230076 0.064100 Li\n0.329838 0.099763 0.564100 Li\n0.769924 0.670162 0.564100 Li\n0.666667 0.333333 0.882345 Li\n0.666667 0.333333 0.382345 Li\n0.900237 0.670162 0.064100 Li\n0.769924 0.099763 0.064100 Li\n0.099763 0.769924 0.435900 Li\n0.900237 0.230076 0.564100 Li\n0.230076 0.900237 0.935900 Li\n0.099763 0.329838 0.935900 Li\n0.333333 0.666667 0.117655 Li\n0.333333 0.666667 0.617655 Li\n0.230076 0.329838 0.435900 Li\n0.670162 0.900237 0.435900 Li\n0.670162 0.769924 0.935900 Li\n0.434001 0.434001 0.250000 Nb\n0.565999 0.565999 0.750000 Nb\n0.434001 0.000000 0.750000 Nb\n0.565999 0.000000 0.250000 Nb\n0.000000 0.565999 0.250000 Nb\n0.000000 0.434001 0.750000 Nb\n0.312307 0.225260 0.846111 P\n0.312307 0.087047 0.346111 P\n0.774740 0.687693 0.346111 P\n0.666667 0.333333 0.618758 P\n0.666667 0.333333 0.118758 P\n0.912953 0.687693 0.846111 P\n0.087047 0.774740 0.653889 P\n0.774740 0.087047 0.846111 P\n0.225260 0.912953 0.153889 P\n0.912953 0.225260 0.346111 P\n0.087047 0.312307 0.153889 P\n0.333333 0.666667 0.381242 P\n0.333333 0.666667 0.881242 P\n0.225260 0.312307 0.653889 P\n0.687693 0.912953 0.653889 P\n0.687693 0.774740 0.153889 P\n0.219364 0.219364 0.750000 O\n0.230297 0.221799 0.567779 O\n0.317352 0.241778 0.347955 O\n0.219364 0.000000 0.250000 O\n0.230297 0.008498 0.067779 O\n0.317352 0.075573 0.847955 O\n0.476839 0.362287 0.838618 O\n0.514340 0.320373 0.157555 O\n0.637713 0.523161 0.338618 O\n0.778201 0.769703 0.067779 O\n0.780636 0.780636 0.250000 O\n0.758222 0.682648 0.847955 O\n0.514340 0.193968 0.657555 O\n0.476839 0.114552 0.338618 O\n0.679627 0.485660 0.657555 O\n0.666667 0.333333 0.511117 O\n0.666667 0.333333 0.011117 O\n0.806032 0.485660 0.157555 O\n0.637713 0.114552 0.838618 O\n0.679627 0.193968 0.157555 O\n0.924427 0.682648 0.347955 O\n0.000000 0.780636 0.750000 O\n0.991502 0.769703 0.567779 O\n0.008498 0.778201 0.932221 O\n0.885448 0.523161 0.838618 O\n0.806032 0.320373 0.657555 O\n0.075573 0.758222 0.152045 O\n0.885448 0.362287 0.338618 O\n0.758222 0.075573 0.347955 O\n0.221799 0.991502 0.432221 O\n0.778201 0.008498 0.567779 O\n0.780636 0.000000 0.750000 O\n0.241778 0.924427 0.652045 O\n0.114552 0.637713 0.661382 O\n0.924427 0.241778 0.847955 O\n0.193968 0.679627 0.342445 O\n0.114552 0.476839 0.161382 O\n0.991502 0.221799 0.067779 O\n0.008498 0.230297 0.432221 O\n0.000000 0.219364 0.250000 O\n0.075573 0.317352 0.652045 O\n0.320373 0.806032 0.842445 O\n0.362287 0.885448 0.161382 O\n0.193968 0.514340 0.842445 O\n0.333333 0.666667 0.488883 O\n0.333333 0.666667 0.988883 O\n0.320373 0.514340 0.342445 O\n0.523161 0.885448 0.661382 O\n0.485660 0.806032 0.342445 O\n0.241778 0.317352 0.152045 O\n0.221799 0.230297 0.932221 O\n0.362287 0.476839 0.661382 O\n0.485660 0.679627 0.842445 O\n0.523161 0.637713 0.161382 O\n0.682648 0.924427 0.152045 O\n0.769703 0.991502 0.932221 O\n0.682648 0.758222 0.652045 O\n0.769703 0.778201 0.432221 O\n",
"nsites": 98,
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"volume": 1228.8892158643866,
"volume_molar": 7.551575343246288,
"formula_full": "Li18 Nb6 P16 O58",
"formula_reduced": "Li9Nb3P8O29",
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"spacegroup": 165
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{
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{
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"structure_string": "Zn4 Ag4 O10\n1.0\n3.677489 0.000000 0.000000\n0.000000 6.332557 0.000000\n0.000000 0.000000 10.933022\nZn Ag O\n4 4 10\ndirect\n0.500000 0.325841 0.858473 Zn\n0.500000 0.644265 0.681571 Zn\n0.500000 0.825841 0.141527 Zn\n0.500000 0.144265 0.318429 Zn\n0.000000 0.347326 0.096541 Ag\n0.000000 0.739760 0.413720 Ag\n0.000000 0.239760 0.586280 Ag\n0.000000 0.847326 0.903459 Ag\n0.000000 0.449619 0.279144 O\n0.000000 0.265485 0.360876 O\n0.000000 0.765485 0.639124 O\n0.000000 0.234049 0.915135 O\n0.500000 0.338340 0.669809 O\n0.500000 0.651498 0.861582 O\n0.000000 0.734049 0.084865 O\n0.500000 0.151498 0.138418 O\n0.000000 0.949619 0.720856 O\n0.500000 0.838340 0.330191 O\n",
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{
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{
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"structure_string": "Zr2 Cr2 Cu2 S8\n1.0\n3.582813 0.000000 0.000000\n0.000000 6.058640 0.000000\n0.000000 0.044846 11.694199\nZr Cr Cu S\n2 2 2 8\ndirect\n0.000000 0.017857 0.244617 Zr\n0.000000 0.982143 0.755383 Zr\n0.500000 0.511954 0.742375 Cr\n0.500000 0.488046 0.257625 Cr\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.182430 0.117096 S\n0.500000 0.817570 0.882904 S\n0.000000 0.656056 0.623235 S\n0.000000 0.343944 0.376765 S\n0.000000 0.643838 0.138544 S\n0.000000 0.356162 0.861456 S\n0.500000 0.174092 0.626490 S\n0.500000 0.825908 0.373510 S\n",
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{
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"structure_string": "Li14 Co4 O12\n1.0\n8.748027 0.000000 0.000000\n0.000000 8.748027 0.000000\n0.000000 0.000000 3.740969\nLi Co O\n14 4 12\ndirect\n0.500000 0.500000 0.500000 Li\n0.325220 0.611511 0.212023 Li\n0.156296 0.656296 0.750000 Li\n0.611511 0.674780 0.787977 Li\n0.656296 0.843704 0.250000 Li\n0.111511 0.825220 0.287977 Li\n0.825220 0.888489 0.712023 Li\n0.000000 0.000000 0.000000 Li\n0.174780 0.111511 0.712023 Li\n0.888489 0.174780 0.287977 Li\n0.343704 0.156296 0.250000 Li\n0.388489 0.325220 0.787977 Li\n0.843704 0.343704 0.750000 Li\n0.674780 0.388489 0.212023 Li\n0.384209 0.884209 0.750000 Co\n0.615791 0.115791 0.750000 Co\n0.884209 0.615791 0.250000 Co\n0.115791 0.384209 0.250000 Co\n0.101121 0.601121 0.250000 O\n0.669885 0.615171 0.279966 O\n0.384829 0.669885 0.720034 O\n0.884829 0.830115 0.220034 O\n0.169885 0.884829 0.779966 O\n0.601121 0.898879 0.750000 O\n0.398879 0.101121 0.750000 O\n0.830115 0.115171 0.779966 O\n0.115171 0.169885 0.220034 O\n0.615171 0.330115 0.720034 O\n0.330115 0.384829 0.279966 O\n0.898879 0.398879 0.250000 O\n",
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]
}