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{
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"results": [
{
"id": "mp-1215613",
"created_at": "2022-09-04T14:45:07.536134Z",
"structure_string": "Yb7 Mg1 Pt4\n1.0\n4.338649 0.000000 0.000000\n0.000000 7.500227 0.000000\n0.000000 0.051099 8.837385\nYb Mg Pt\n7 1 4\ndirect\n0.500000 0.528699 0.826985 Yb\n0.500000 0.021927 0.664226 Yb\n0.000000 0.479111 0.177838 Yb\n0.000000 0.962883 0.334102 Yb\n0.500000 0.146276 0.068840 Yb\n0.000000 0.361650 0.563346 Yb\n0.000000 0.852300 0.932491 Yb\n0.500000 0.645316 0.434211 Mg\n0.500000 0.755431 0.131289 Pt\n0.500000 0.267804 0.375616 Pt\n0.000000 0.241063 0.874350 Pt\n0.000000 0.737539 0.616707 Pt\n",
"nsites": 12,
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"elements": [
"Yb",
"Mg",
"Pt"
],
"chemical_system": "Mg-Pt-Yb",
"density": 11.640453662616862,
"density_atomic": 0.0417280938037323,
"volume": 287.57604065121905,
"volume_molar": 14.431861633376027,
"formula_full": "Yb7 Mg1 Pt4",
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"updated_at": "2021-11-28T01:36:48.526000Z",
"spacegroup": 6
},
{
"id": "mp-685439",
"created_at": "2022-09-04T14:45:07.620960Z",
"structure_string": "Li14 Ni42 P28\n1.0\n7.199749 0.000000 0.000000\n0.000000 8.988827 0.000000\n0.000000 0.000169 15.577165\nLi Ni P\n14 42 28\ndirect\n0.243570 0.500088 0.834087 Li\n0.756430 0.500088 0.834087 Li\n0.500000 0.329417 0.551602 Li\n0.000000 0.008420 0.887912 Li\n0.500000 0.998826 0.668536 Li\n0.000000 0.000258 0.663794 Li\n0.253529 0.998586 0.334113 Li\n0.746471 0.998586 0.334113 Li\n0.500000 0.832309 0.050065 Li\n0.000000 0.660696 0.557372 Li\n0.000000 0.510215 0.388603 Li\n0.500000 0.498717 0.167694 Li\n0.000000 0.499589 0.167066 Li\n0.500000 0.163732 0.060331 Li\n0.258285 0.801799 0.917602 Ni\n0.741715 0.801799 0.917602 Ni\n0.500000 0.756500 0.804966 Ni\n0.000000 0.758579 0.804555 Ni\n0.246032 0.475275 0.640958 Ni\n0.753968 0.475275 0.640958 Ni\n0.000000 0.415269 0.974918 Ni\n0.500000 0.411383 0.978117 Ni\n0.500000 0.325739 0.719248 Ni\n0.000000 0.327827 0.715315 Ni\n0.000000 0.352217 0.538493 Ni\n0.255545 0.299432 0.418938 Ni\n0.744455 0.299432 0.418938 Ni\n0.000000 0.258919 0.307034 Ni\n0.500000 0.253903 0.306109 Ni\n0.242873 0.223585 0.941425 Ni\n0.757127 0.223585 0.941425 Ni\n0.250219 0.155750 0.785759 Ni\n0.749781 0.155750 0.785759 Ni\n0.251264 0.098328 0.529671 Ni\n0.748736 0.098328 0.529671 Ni\n0.500000 0.019244 0.904116 Ni\n0.247035 0.977644 0.141928 Ni\n0.752965 0.977644 0.141928 Ni\n0.500000 0.907532 0.476840 Ni\n0.000000 0.914823 0.477495 Ni\n0.500000 0.826976 0.216252 Ni\n0.000000 0.827759 0.217314 Ni\n0.000000 0.839016 0.040712 Ni\n0.253819 0.742794 0.684966 Ni\n0.746181 0.742794 0.684966 Ni\n0.250986 0.724493 0.439375 Ni\n0.749014 0.724493 0.439375 Ni\n0.250280 0.655228 0.284103 Ni\n0.749720 0.655228 0.284103 Ni\n0.500000 0.646326 0.561837 Ni\n0.246544 0.599974 0.028558 Ni\n0.753456 0.599974 0.028558 Ni\n0.500000 0.513392 0.392370 Ni\n0.249190 0.244085 0.186555 Ni\n0.750810 0.244085 0.186555 Ni\n0.000000 0.154444 0.062856 Ni\n0.500000 0.643253 0.936696 P\n0.000000 0.655559 0.938100 P\n0.500000 0.578659 0.704094 P\n0.000000 0.582636 0.708326 P\n0.257458 0.502723 0.499280 P\n0.742542 0.502723 0.499280 P\n0.500000 0.264310 0.858233 P\n0.000000 0.273153 0.853021 P\n0.249692 0.225512 0.650099 P\n0.750308 0.225512 0.650099 P\n0.500000 0.141675 0.437441 P\n0.000000 0.155541 0.440783 P\n0.500000 0.078702 0.207497 P\n0.000000 0.085283 0.207255 P\n0.243364 0.000917 0.001588 P\n0.756636 0.000917 0.001588 P\n0.252586 0.910803 0.788266 P\n0.747414 0.910803 0.788266 P\n0.251791 0.859692 0.561131 P\n0.748209 0.859692 0.561131 P\n0.500000 0.763958 0.353460 P\n0.000000 0.772801 0.355824 P\n0.247370 0.727476 0.148858 P\n0.752630 0.727476 0.148858 P\n0.253242 0.410721 0.289609 P\n0.746758 0.410721 0.289609 P\n0.245669 0.361316 0.062007 P\n0.754331 0.361316 0.062007 P\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Li",
"Ni",
"P"
],
"chemical_system": "Li-Ni-P",
"density": 5.649096255824818,
"density_atomic": 0.08332407241780586,
"volume": 1008.1120324845009,
"volume_molar": 7.22737209698971,
"formula_full": "Li14 Ni42 P28",
"formula_reduced": "LiNi3P2",
"formula_anonymous": "AB2C3",
"energy": -472.37160497,
"energy_per_atom": -5.623471487738096,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -472.37160497,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.3347386,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.628000Z",
"spacegroup": 6
},
{
"id": "mp-1176473",
"created_at": "2022-09-04T14:45:08.057867Z",
"structure_string": "Mn4 Fe4 Co4 P12 O48\n1.0\n5.972442 0.000000 0.000000\n0.000000 9.903119 0.000000\n0.000000 0.081287 14.545546\nMn Fe Co P O\n4 4 4 12 48\ndirect\n0.000000 0.215726 0.146571 Mn\n0.000000 0.216028 0.812834 Mn\n0.500000 0.286647 0.311094 Mn\n0.500000 0.286570 0.978438 Mn\n0.000000 0.219843 0.487103 Fe\n0.500000 0.274397 0.653230 Fe\n0.000000 0.728278 0.010335 Fe\n0.000000 0.722976 0.347879 Fe\n0.000000 0.721621 0.682001 Co\n0.500000 0.777529 0.511717 Co\n0.500000 0.781744 0.184362 Co\n0.500000 0.771431 0.842541 Co\n0.500000 0.100127 0.138765 P\n0.500000 0.098459 0.472048 P\n0.500000 0.095995 0.806872 P\n0.000000 0.401470 0.305196 P\n0.000000 0.401028 0.638522 P\n0.000000 0.401061 0.971471 P\n0.500000 0.603727 0.030099 P\n0.500000 0.598396 0.361772 P\n0.500000 0.598615 0.691945 P\n0.000000 0.902904 0.194190 P\n0.000000 0.902127 0.860156 P\n0.000000 0.899242 0.531735 P\n0.000000 0.053540 0.219272 O\n0.000000 0.054416 0.883796 O\n0.000000 0.050049 0.553956 O\n0.500000 0.120954 0.243512 O\n0.500000 0.120322 0.910624 O\n0.500000 0.117801 0.576514 O\n0.701439 0.171501 0.089990 O\n0.298561 0.171501 0.089990 O\n0.295313 0.167723 0.425138 O\n0.704687 0.167723 0.425138 O\n0.301499 0.168935 0.755709 O\n0.698501 0.168935 0.755709 O\n0.798926 0.326007 0.591354 O\n0.201074 0.326007 0.591354 O\n0.798926 0.329272 0.256387 O\n0.201074 0.329272 0.256387 O\n0.799067 0.328493 0.922765 O\n0.200933 0.328493 0.922765 O\n0.000000 0.378433 0.409126 O\n0.000000 0.379061 0.076269 O\n0.000000 0.379773 0.743834 O\n0.500000 0.448385 0.716746 O\n0.500000 0.450525 0.047904 O\n0.500000 0.446476 0.384749 O\n0.000000 0.551655 0.616469 O\n0.000000 0.553277 0.283528 O\n0.000000 0.552504 0.951393 O\n0.500000 0.627879 0.924438 O\n0.500000 0.618594 0.256921 O\n0.500000 0.618780 0.587621 O\n0.297250 0.674165 0.077504 O\n0.702750 0.674165 0.077504 O\n0.297961 0.673331 0.740918 O\n0.702039 0.673331 0.740918 O\n0.298316 0.671077 0.410457 O\n0.701684 0.671077 0.410457 O\n0.799016 0.828111 0.243512 O\n0.200984 0.828111 0.243512 O\n0.798744 0.825539 0.580200 O\n0.201256 0.825539 0.580200 O\n0.800146 0.829770 0.910538 O\n0.199854 0.829770 0.910538 O\n0.000000 0.884719 0.755961 O\n0.000000 0.878696 0.427285 O\n0.000000 0.884199 0.090629 O\n0.500000 0.947859 0.118433 O\n0.500000 0.944031 0.787420 O\n0.500000 0.944022 0.452280 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mn-O-P",
"density": 3.5100517857307065,
"density_atomic": 0.08369095616502306,
"volume": 860.3080105576681,
"volume_molar": 7.19568880074145,
"formula_full": "Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -542.11498565,
"energy_per_atom": -7.529374800694445,
"energy_above_hull": null,
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"energy_uncorrected": -486.89098565,
"band_gap": 0.1264,
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"total_magnetization": 4.8317898,
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"updated_at": "2021-11-28T01:36:53.172000Z",
"spacegroup": 6
},
{
"id": "mp-532822",
"created_at": "2022-09-04T14:45:08.093987Z",
"structure_string": "Ca6 Nd6 Mn12 O36\n1.0\n16.328824 -0.025562 0.000000\n5.434488 5.473662 0.000000\n0.000000 0.000000 7.674418\nCa Nd Mn O\n6 6 12 36\ndirect\n0.014194 0.453282 0.250000 Ca\n0.322158 0.541754 0.750000 Ca\n0.643775 0.051990 0.750000 Ca\n0.351784 0.953301 0.250000 Ca\n0.674155 0.463537 0.250000 Ca\n0.988550 0.035216 0.750000 Ca\n0.321321 0.028154 0.750000 Nd\n0.007202 0.975175 0.250000 Nd\n0.342279 0.467709 0.250000 Nd\n0.660439 0.531217 0.750000 Nd\n0.685130 0.961531 0.250000 Nd\n0.988186 0.537082 0.750000 Nd\n0.166761 0.999880 0.498914 Mn\n0.166761 0.999880 0.001086 Mn\n0.166545 0.499834 0.499900 Mn\n0.166545 0.499834 0.000100 Mn\n0.500327 0.000200 0.000696 Mn\n0.500327 0.000200 0.499304 Mn\n0.500042 0.499895 0.999789 Mn\n0.500042 0.499895 0.500211 Mn\n0.832432 0.001662 0.997808 Mn\n0.832432 0.001662 0.502192 Mn\n0.834196 0.498535 0.499417 Mn\n0.834196 0.498535 0.000583 Mn\n0.187783 0.007377 0.250000 O\n0.146854 0.280495 0.540520 O\n0.146854 0.280495 0.959480 O\n0.999498 0.785207 0.540982 O\n0.999498 0.785207 0.959018 O\n0.133888 0.523462 0.250000 O\n0.198844 0.478709 0.750000 O\n0.333467 0.213042 0.041182 O\n0.333467 0.213042 0.458818 O\n0.184409 0.722489 0.040125 O\n0.184409 0.722489 0.459875 O\n0.148818 0.989761 0.750000 O\n0.519321 0.016827 0.250000 O\n0.473344 0.289428 0.534590 O\n0.473344 0.289428 0.965410 O\n0.333424 0.780135 0.969760 O\n0.333424 0.780135 0.530240 O\n0.479211 0.500701 0.250000 O\n0.521171 0.502159 0.750000 O\n0.666143 0.217432 0.029138 O\n0.666143 0.217432 0.470862 O\n0.525550 0.712934 0.033040 O\n0.525550 0.712934 0.466960 O\n0.483677 0.981879 0.750000 O\n0.845031 0.019616 0.250000 O\n0.814054 0.278732 0.533459 O\n0.814054 0.278732 0.966541 O\n0.667226 0.787825 0.537988 O\n0.667226 0.787825 0.962012 O\n0.805238 0.508806 0.250000 O\n0.860468 0.480381 0.750000 O\n0.000424 0.220647 0.035851 O\n0.000424 0.220647 0.464149 O\n0.858823 0.711678 0.038629 O\n0.858823 0.711678 0.461371 O\n0.810341 0.990275 0.750000 O\n",
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"elements": [
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"Nd",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-Nd-O",
"density": 5.658827328468411,
"density_atomic": 0.08733703388383575,
"volume": 686.9937909707825,
"volume_molar": 6.895288850786781,
"formula_full": "Ca6 Nd6 Mn12 O36",
"formula_reduced": "CaNdMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -493.4754542,
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"updated_at": "2021-11-28T01:36:47.855000Z",
"spacegroup": 6
},
{
"id": "mp-773519",
"created_at": "2022-09-04T14:45:08.494642Z",
"structure_string": "Li4 Mn3 Fe1 P4 O16\n1.0\n6.150196 0.000000 0.000000\n0.000000 4.780168 0.000000\n0.000000 0.011472 10.525009\nLi Mn Fe P O\n4 3 1 4 16\ndirect\n0.249639 0.999977 0.000282 Li\n0.750361 0.999977 0.000282 Li\n0.750591 0.499847 0.499823 Li\n0.249409 0.499847 0.499823 Li\n0.500000 0.028361 0.718724 Mn\n0.500000 0.471372 0.218400 Mn\n0.000000 0.527870 0.781388 Mn\n0.000000 0.970095 0.281605 Fe\n0.000000 0.089201 0.591367 P\n0.000000 0.409446 0.093634 P\n0.500000 0.589929 0.907986 P\n0.500000 0.912204 0.407234 P\n0.000000 0.210184 0.453897 O\n0.201053 0.223539 0.661068 O\n0.798947 0.223539 0.661068 O\n0.500000 0.232912 0.404036 O\n0.500000 0.268674 0.904014 O\n0.200988 0.273704 0.162547 O\n0.799012 0.273704 0.162547 O\n0.000000 0.288681 0.955770 O\n0.500000 0.712157 0.044957 O\n0.701259 0.723584 0.838425 O\n0.298741 0.723584 0.838425 O\n0.000000 0.731052 0.097266 O\n0.000000 0.768189 0.596180 O\n0.702710 0.780755 0.337569 O\n0.297290 0.780755 0.337569 O\n0.500000 0.786866 0.544112 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P",
"density": 3.3718441840937396,
"density_atomic": 0.09049059393856444,
"volume": 309.4244250292982,
"volume_molar": 6.654990864673217,
"formula_full": "Li4 Mn3 Fe1 P4 O16",
"formula_reduced": "Li4Mn3Fe(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -217.01193424,
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"updated_at": "2021-11-28T01:36:48.298000Z",
"spacegroup": 6
},
{
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}