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{
"id": "mp-504385",
"created_at": "2022-09-04T14:45:15.717409Z",
"structure_string": "Li12 Fe8 P12 O48\n1.0\n8.799042 0.000000 0.000000\n0.000000 8.471914 0.000000\n0.000000 0.529736 12.294767\nLi Fe P O\n12 8 12 48\ndirect\n0.191668 0.709079 0.952911 Li\n0.808332 0.290921 0.047089 Li\n0.402740 0.500000 0.250000 Li\n0.097324 0.000000 0.250000 Li\n0.808332 0.709079 0.452911 Li\n0.597260 0.500000 0.750000 Li\n0.191668 0.290921 0.547089 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.902676 0.000000 0.750000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.994953 0.287058 0.357211 Fe\n0.005047 0.712942 0.642789 Fe\n0.994953 0.712942 0.142789 Fe\n0.005047 0.287058 0.857211 Fe\n0.499629 0.789787 0.355079 Fe\n0.500371 0.210213 0.644921 Fe\n0.499629 0.210213 0.144921 Fe\n0.500371 0.789787 0.855079 Fe\n0.293614 0.500000 0.750000 P\n0.706386 0.500000 0.250000 P\n0.147612 0.649411 0.397569 P\n0.798046 0.000000 0.250000 P\n0.643403 0.156407 0.894893 P\n0.643403 0.843593 0.605107 P\n0.147612 0.350589 0.102431 P\n0.852388 0.350589 0.602431 P\n0.201954 0.000000 0.750000 P\n0.356597 0.156407 0.394893 P\n0.852388 0.649411 0.897569 P\n0.356597 0.843593 0.105107 P\n0.060901 0.249765 0.019005 O\n0.894922 0.472342 0.911210 O\n0.902349 0.277036 0.713913 O\n0.399868 0.570199 0.837439 O\n0.703166 0.870643 0.308884 O\n0.820110 0.140123 0.909089 O\n0.589720 0.744764 0.508260 O\n0.907943 0.065535 0.337754 O\n0.060901 0.750235 0.480995 O\n0.419725 0.010865 0.106315 O\n0.410280 0.744764 0.008260 O\n0.179890 0.859877 0.090911 O\n0.820110 0.859877 0.590911 O\n0.806258 0.379763 0.312280 O\n0.703166 0.129357 0.191116 O\n0.597053 0.749371 0.710186 O\n0.399868 0.429801 0.662561 O\n0.597053 0.250629 0.789814 O\n0.419725 0.989135 0.393685 O\n0.322887 0.348369 0.088098 O\n0.097651 0.277036 0.213913 O\n0.580275 0.010865 0.606315 O\n0.600132 0.570199 0.337439 O\n0.296834 0.129357 0.691116 O\n0.193742 0.379763 0.812280 O\n0.105078 0.527658 0.088790 O\n0.589720 0.255236 0.991740 O\n0.939099 0.750235 0.980995 O\n0.097651 0.722964 0.286087 O\n0.410280 0.255236 0.491740 O\n0.092057 0.065535 0.837754 O\n0.179890 0.140123 0.409089 O\n0.677113 0.348369 0.588098 O\n0.402947 0.749371 0.210186 O\n0.402947 0.250629 0.289814 O\n0.092057 0.934465 0.662246 O\n0.580275 0.989135 0.893685 O\n0.600132 0.429801 0.162561 O\n0.322887 0.651631 0.411902 O\n0.902349 0.722964 0.786087 O\n0.806258 0.620237 0.187720 O\n0.105078 0.472342 0.411210 O\n0.939099 0.249765 0.519005 O\n0.193742 0.620237 0.687720 O\n0.296834 0.870643 0.808884 O\n0.677113 0.651631 0.911902 O\n0.894922 0.527658 0.588790 O\n0.907943 0.934465 0.162246 O\n",
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"elements": [
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],
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"volume": 916.5100508516247,
"volume_molar": 6.899190667729052,
"formula_full": "Li12 Fe8 P12 O48",
"formula_reduced": "Li3Fe2(PO4)3",
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"energy": -590.71201277,
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"updated_at": "2021-11-28T01:36:53.733000Z",
"spacegroup": 13
},
{
"id": "mp-758678",
"created_at": "2022-09-04T14:45:15.678086Z",
"structure_string": "Li4 Fe4 P12 O36\n1.0\n9.469424 0.000000 0.000000\n-3.341975 8.919474 0.000000\n-2.442416 -4.260150 8.444169\nLi Fe P O\n4 4 12 36\ndirect\n0.232869 0.774507 0.741578 Li\n0.926060 0.691511 0.786242 Li\n0.073940 0.308489 0.213758 Li\n0.767131 0.225493 0.258422 Li\n0.668044 0.066010 0.492398 Fe\n0.624438 0.826519 0.700454 Fe\n0.375562 0.173481 0.299546 Fe\n0.331956 0.933990 0.507602 Fe\n0.192930 0.081680 0.915688 P\n0.519411 0.146975 0.895121 P\n0.009834 0.396073 0.646705 P\n0.954165 0.214229 0.844448 P\n0.580577 0.340417 0.709977 P\n0.324670 0.432023 0.593324 P\n0.675330 0.567977 0.406676 P\n0.419423 0.659583 0.290023 P\n0.045835 0.785771 0.155552 P\n0.990166 0.603927 0.353295 P\n0.480589 0.853025 0.104879 P\n0.807070 0.918320 0.084312 P\n0.049324 0.730425 0.998463 O\n0.367069 0.180028 0.907688 O\n0.102525 0.171177 0.840384 O\n0.006991 0.368068 0.799782 O\n0.612107 0.300422 0.857823 O\n0.371188 0.827406 0.952992 O\n0.109488 0.900493 0.802631 O\n0.037895 0.568464 0.677966 O\n0.165761 0.371527 0.631202 O\n0.433417 0.386266 0.712652 O\n0.792117 0.065084 0.703671 O\n0.781328 0.863728 0.912522 O\n0.730541 0.478144 0.731442 O\n0.506532 0.172139 0.554919 O\n0.406221 0.619576 0.648385 O\n0.455838 0.982408 0.745683 O\n0.282530 0.316163 0.425758 O\n0.142888 0.749764 0.496569 O\n0.857112 0.250236 0.503431 O\n0.717470 0.683837 0.574242 O\n0.544162 0.017592 0.254317 O\n0.593779 0.380424 0.351615 O\n0.493468 0.827861 0.445081 O\n0.269459 0.521856 0.268558 O\n0.218672 0.136272 0.087478 O\n0.207883 0.934916 0.296329 O\n0.566583 0.613734 0.287348 O\n0.834239 0.628473 0.368798 O\n0.962105 0.431536 0.322034 O\n0.890512 0.099507 0.197369 O\n0.628812 0.172594 0.047008 O\n0.387893 0.699578 0.142177 O\n0.993009 0.631932 0.200218 O\n0.897475 0.828823 0.159616 O\n0.632931 0.819972 0.092312 O\n0.950676 0.269575 0.001537 O\n",
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"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
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"density_atomic": 0.07851783275024529,
"volume": 713.213776265686,
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"formula_full": "Li4 Fe4 P12 O36",
"formula_reduced": "LiFe(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -425.18379947000005,
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"updated_at": "2021-11-28T01:36:53.916000Z",
"spacegroup": 2
},
{
"id": "mp-1223290",
"created_at": "2022-09-04T14:45:18.264522Z",
"structure_string": "Li2 Ca1 V12 O32\n1.0\n3.630630 7.089854 0.000000\n-3.630630 7.089854 0.000000\n0.000000 3.709835 11.700999\nLi Ca V O\n2 1 12 32\ndirect\n0.371456 0.865742 0.696122 Li\n0.865742 0.371456 0.696122 Li\n0.127127 0.127127 0.319969 Ca\n0.303022 0.303022 0.463331 V\n0.798581 0.798581 0.462717 V\n0.196591 0.699333 0.543751 V\n0.699333 0.196591 0.543751 V\n0.974224 0.974224 0.919751 V\n0.473332 0.473332 0.918227 V\n0.525445 0.027730 0.076281 V\n0.027730 0.525445 0.076281 V\n0.416649 0.416649 0.188175 V\n0.906030 0.906030 0.193492 V\n0.085772 0.586577 0.807612 V\n0.586577 0.085772 0.807612 V\n0.511589 0.511589 0.043503 O\n0.007158 0.007158 0.046893 O\n0.988320 0.490892 0.949925 O\n0.490892 0.988320 0.949925 O\n0.368737 0.368737 0.825737 O\n0.868974 0.868974 0.825824 O\n0.129924 0.628411 0.171406 O\n0.628411 0.129924 0.171406 O\n0.814985 0.814985 0.072717 O\n0.319407 0.319407 0.065673 O\n0.682330 0.182330 0.926666 O\n0.182330 0.682330 0.926666 O\n0.288857 0.288857 0.325028 O\n0.785296 0.785296 0.325162 O\n0.216248 0.717431 0.678544 O\n0.717431 0.216248 0.678544 O\n0.408298 0.408298 0.541644 O\n0.903438 0.903438 0.545057 O\n0.092890 0.593198 0.462608 O\n0.593198 0.092890 0.462608 O\n0.190310 0.190310 0.553530 O\n0.688346 0.688346 0.557296 O\n0.295367 0.822066 0.450799 O\n0.822066 0.295367 0.450799 O\n0.077875 0.077875 0.811886 O\n0.576259 0.576259 0.809182 O\n0.406460 0.937914 0.180324 O\n0.937914 0.406460 0.180324 O\n0.487256 0.487256 0.269812 O\n0.980213 0.980213 0.273655 O\n0.015573 0.514534 0.724331 O\n0.514534 0.015573 0.724331 O\n",
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"elements": [
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"spacegroup": 8
},
{
"id": "mp-1215445",
"created_at": "2022-09-04T14:45:13.200667Z",
"structure_string": "Zn1 Ga1 As1 Se1\n1.0\n6.743149 -2.028784 0.000000\n6.743149 2.028784 0.000000\n6.132758 0.000000 3.460536\nZn Ga As Se\n1 1 1 1\ndirect\n0.001873 0.001873 0.001873 Zn\n0.498398 0.498398 0.498398 Ga\n0.125456 0.125456 0.125456 As\n0.624274 0.624274 0.624274 Se\n",
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],
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"volume": 94.68298356272919,
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"formula_full": "Zn1 Ga1 As1 Se1",
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{
"id": "mp-1177499",
"created_at": "2022-09-04T14:45:12.142745Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n9.785021 0.000000 0.000000\n4.866265 8.493351 0.000000\n0.092640 0.030946 14.591413\nLi V P O\n6 6 16 58\ndirect\n0.921405 0.298982 0.948592 Li\n0.783383 0.918129 0.949430 Li\n0.291753 0.784268 0.952136 Li\n0.323074 0.910615 0.435859 Li\n0.220478 0.682721 0.543530 Li\n0.912603 0.085269 0.479474 Li\n0.565990 0.000346 0.745478 V\n0.437164 0.000452 0.249644 V\n0.571260 0.433051 0.251257 V\n0.438647 0.560611 0.750572 V\n0.003873 0.434859 0.746064 V\n0.995061 0.565689 0.257099 V\n0.913944 0.316361 0.160435 P\n0.776532 0.308796 0.659924 P\n0.919640 0.775866 0.661620 P\n0.668175 0.667085 0.863405 P\n0.661018 0.668082 0.369143 P\n0.775643 0.906185 0.161540 P\n0.693912 0.083700 0.336737 P\n0.319782 0.771681 0.162278 P\n0.687251 0.224874 0.838338 P\n0.318542 0.908897 0.656000 P\n0.227347 0.085660 0.832508 P\n0.334694 0.334893 0.635149 P\n0.331446 0.338380 0.138125 P\n0.084244 0.217734 0.338034 P\n0.228044 0.683467 0.337364 P\n0.087919 0.683566 0.840467 P\n0.004927 0.190018 0.416639 O\n0.911314 0.347903 0.673880 O\n0.769730 0.234917 0.920404 O\n0.745189 0.340532 0.172049 O\n0.904982 0.475675 0.183567 O\n0.819806 0.521444 0.824216 O\n0.919723 0.616477 0.673974 O\n0.998742 0.766057 0.923848 O\n0.917748 0.738318 0.174970 O\n0.665424 0.519583 0.323511 O\n0.616156 0.464844 0.674541 O\n0.809834 0.669131 0.327042 O\n0.657043 0.669580 0.964794 O\n0.655431 0.666443 0.470777 O\n0.663421 0.818542 0.822380 O\n0.478257 0.619918 0.180378 O\n0.523205 0.660263 0.818506 O\n0.746949 0.912551 0.670125 O\n0.790540 0.007885 0.242420 O\n0.792951 0.006969 0.417741 O\n0.768593 0.977463 0.071004 O\n0.621884 0.899457 0.182822 O\n0.509350 0.816577 0.330099 O\n0.660372 0.081238 0.836829 O\n0.477136 0.906655 0.675509 O\n0.341830 0.740118 0.668536 O\n0.790813 0.202167 0.747489 O\n0.789833 0.223247 0.575098 O\n0.225893 0.770587 0.422892 O\n0.651147 0.259286 0.328772 O\n0.540432 0.074994 0.328689 O\n0.344451 0.916122 0.173577 O\n0.484099 0.186075 0.676083 O\n0.381674 0.092594 0.816304 O\n0.233850 0.990032 0.912848 O\n0.252072 0.973736 0.564540 O\n0.203823 0.011311 0.738074 O\n0.261374 0.085296 0.335635 O\n0.474299 0.347975 0.178434 O\n0.525626 0.378477 0.820301 O\n0.348512 0.180821 0.182695 O\n0.326580 0.336544 0.037028 O\n0.329075 0.345512 0.533945 O\n0.188806 0.329413 0.678921 O\n0.384853 0.528779 0.326222 O\n0.329024 0.485931 0.678336 O\n0.083764 0.255484 0.834351 O\n0.014943 0.197528 0.241509 O\n0.984957 0.252184 0.070016 O\n0.072552 0.381614 0.332830 O\n0.180546 0.472003 0.186366 O\n0.094552 0.524232 0.820352 O\n0.258794 0.657800 0.837532 O\n0.246150 0.771567 0.074269 O\n0.205777 0.789868 0.248132 O\n0.088140 0.651988 0.335498 O\n0.004601 0.783171 0.579043 O\n0.003886 0.792151 0.751769 O\n",
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"formula_full": "Li6 V6 P16 O58",
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},
{
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"volume": 240.4822006859359,
"volume_molar": 8.045653682251526,
"formula_full": "Eu2 Cr2 Te2 O12",
"formula_reduced": "EuCrTeO6",
"formula_anonymous": "ABCD6",
"energy": -147.30207998000003,
"energy_per_atom": -8.183448887777779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.06007998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9993902,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.254000Z",
"spacegroup": 163
}
]
}