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{
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"results": [
{
"id": "mp-1645697",
"created_at": "2022-09-04T14:42:56.417780Z",
"structure_string": "Li8 Ti2 Co10 O24\n1.0\n-2.479995 4.310252 -0.166474\n-0.765037 -1.183230 19.994078\n4.945657 0.008366 -0.188787\nLi Ti Co O\n8 2 10 24\ndirect\n0.581997 0.373033 0.238581 Li\n0.572290 0.874178 0.229037 Li\n0.763169 0.127268 0.416303 Li\n0.772514 0.626053 0.434721 Li\n0.222851 0.369753 0.579571 Li\n0.224466 0.870928 0.576326 Li\n0.418175 0.129790 0.766703 Li\n0.417750 0.628682 0.774781 Li\n0.994617 0.000474 0.003728 Ti\n0.992076 0.499632 0.006138 Ti\n0.834079 0.749922 0.168635 Co\n0.158227 0.249826 0.837309 Co\n0.161991 0.750053 0.834415 Co\n0.678580 0.000553 0.326549 Co\n0.676100 0.499729 0.327769 Co\n0.491191 0.249870 0.502826 Co\n0.494351 0.750128 0.503463 Co\n0.823548 0.249852 0.169260 Co\n0.344754 0.000365 0.660407 Co\n0.342895 0.499647 0.662349 Co\n0.202865 0.299623 0.218538 O\n0.200261 0.799580 0.204718 O\n0.778565 0.200029 0.788465 O\n0.794526 0.700810 0.798268 O\n0.384925 0.052624 0.369124 O\n0.384097 0.551890 0.371158 O\n0.635779 0.447078 0.618643 O\n0.638029 0.947669 0.616826 O\n0.725623 0.058452 0.051512 O\n0.724898 0.558103 0.054426 O\n0.951897 0.441969 0.279004 O\n0.954507 0.942803 0.278635 O\n0.040161 0.051374 0.683291 O\n0.038172 0.550151 0.685529 O\n0.319654 0.448976 0.963210 O\n0.321853 0.949834 0.962311 O\n0.475162 0.198012 0.129697 O\n0.469822 0.700240 0.131548 O\n0.119813 0.198292 0.485122 O\n0.135260 0.693887 0.506271 O\n0.862422 0.301441 0.521730 O\n0.876329 0.801553 0.529419 O\n0.505476 0.301782 0.876055 O\n0.494287 0.804088 0.857632 O\n",
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],
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"volume": 424.4795316403345,
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"formula_full": "Li8 Ti2 Co10 O24",
"formula_reduced": "Li4TiCo5O12",
"formula_anonymous": "AB4C5D12",
"energy": -302.48473323,
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"updated_at": "2021-11-28T01:35:59.675000Z",
"spacegroup": 5
},
{
"id": "mp-1179287",
"created_at": "2022-09-04T14:42:56.424816Z",
"structure_string": "Te2 I2 N2 O20\n1.0\n13.535683 0.311058 -0.526147\n-1.745250 8.111132 1.748275\n-0.515576 1.687030 6.299170\nTe I N O\n2 2 2 20\ndirect\n0.762630 0.718190 0.755519 Te\n0.237370 0.281810 0.244481 Te\n0.202796 0.643502 0.731714 I\n0.797204 0.356498 0.268286 I\n0.109931 0.206268 0.644453 N\n0.890069 0.793732 0.355547 N\n0.771098 0.458183 0.925283 O\n0.228902 0.541817 0.074717 O\n0.463007 0.414747 0.808168 O\n0.536993 0.585253 0.191832 O\n0.657820 0.732303 0.556716 O\n0.342180 0.267697 0.443284 O\n0.576667 0.460682 0.341188 O\n0.423333 0.539318 0.658812 O\n0.766273 0.772389 0.994362 O\n0.233727 0.227611 0.005638 O\n0.890486 0.811536 0.611866 O\n0.109514 0.188464 0.388134 O\n0.953731 0.898012 0.246538 O\n0.046269 0.101988 0.753462 O\n0.925400 0.450706 0.288644 O\n0.074600 0.549294 0.711356 O\n0.797643 0.130650 0.319407 O\n0.202357 0.869350 0.680593 O\n0.518428 0.018419 0.078131 O\n0.481572 0.981581 0.921869 O\n",
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"elements": [
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"I",
"N",
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],
"chemical_system": "I-N-O-Te",
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"density_atomic": 0.039746227882242746,
"volume": 654.1501265737952,
"volume_molar": 15.15147746307389,
"formula_full": "Te2 I2 N2 O20",
"formula_reduced": "TeINO10",
"formula_anonymous": "ABCD10",
"energy": -132.28460207999998,
"energy_per_atom": -5.08786931076923,
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"energy_uncorrected": -129.06460208,
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"updated_at": "2021-11-28T01:36:00.838000Z",
"spacegroup": 2
},
{
"id": "mp-761114",
"created_at": "2022-09-04T14:42:56.425322Z",
"structure_string": "Li4 Fe4 Cu2 P6 O24\n1.0\n4.335990 7.306275 0.000000\n-4.335990 7.306275 0.000000\n0.000000 4.786328 7.036253\nLi Fe Cu P O\n4 4 2 6 24\ndirect\n0.643535 0.356465 0.500000 Li\n0.350372 0.649628 0.000000 Li\n0.749803 0.850593 0.399657 Li\n0.149407 0.250197 0.600343 Li\n0.643749 0.142075 0.889660 Fe\n0.857925 0.356251 0.110340 Fe\n0.146687 0.650475 0.397746 Fe\n0.349525 0.853313 0.602254 Fe\n0.500285 0.992275 0.762722 Cu\n0.007725 0.499715 0.237278 Cu\n0.247712 0.448619 0.803677 P\n0.551381 0.752288 0.196323 P\n0.949804 0.050196 0.500000 P\n0.032809 0.967191 0.000000 P\n0.466067 0.250415 0.285908 P\n0.749585 0.533933 0.714092 P\n0.799799 0.495668 0.880336 O\n0.002937 0.126290 0.057004 O\n0.425144 0.264807 0.802000 O\n0.624520 0.303265 0.269464 O\n0.302107 0.611337 0.773998 O\n0.082349 0.429257 0.995301 O\n0.570743 0.917651 0.004699 O\n0.735193 0.574856 0.198000 O\n0.873710 0.997063 0.942996 O\n0.925621 0.246268 0.337656 O\n0.231145 0.943347 0.839728 O\n0.504332 0.200201 0.119664 O\n0.520280 0.806375 0.359532 O\n0.753732 0.074379 0.662344 O\n0.056653 0.768855 0.160272 O\n0.108811 0.024474 0.555255 O\n0.269694 0.410796 0.307939 O\n0.440012 0.089905 0.483050 O\n0.910095 0.559988 0.516950 O\n0.696735 0.375480 0.730536 O\n0.388663 0.697893 0.226002 O\n0.589204 0.730306 0.692061 O\n0.975526 0.891189 0.444745 O\n0.193625 0.479720 0.640468 O\n",
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"elements": [
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"O"
],
"chemical_system": "Cu-Fe-Li-O-P",
"density": 3.5312714490929236,
"density_atomic": 0.08972309834552326,
"volume": 445.8160801130627,
"volume_molar": 6.711917968780751,
"formula_full": "Li4 Fe4 Cu2 P6 O24",
"formula_reduced": "Li2Fe2Cu(PO4)3",
"formula_anonymous": "AB2C2D3E12",
"energy": -290.55750277,
"energy_per_atom": -7.2639375692499994,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:04.418000Z",
"spacegroup": 5
},
{
"id": "mp-753184",
"created_at": "2022-09-04T14:42:55.647523Z",
"structure_string": "Al2 Co4 O8\n1.0\n-2.924327 2.957816 4.060827\n2.924327 -2.957816 4.060827\n2.924327 2.957816 -4.060827\nAl Co O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Co\n0.121728 0.371728 0.750000 Co\n0.000000 0.000000 0.000000 Co\n0.878272 0.628272 0.250000 Co\n0.293233 0.761529 0.531704 O\n0.729825 0.761529 0.968296 O\n0.731768 0.216107 0.984339 O\n0.731768 0.747429 0.515661 O\n0.268232 0.252571 0.484339 O\n0.268232 0.783893 0.015661 O\n0.706767 0.238471 0.468296 O\n0.270175 0.238471 0.031704 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Al",
"Co",
"O"
],
"chemical_system": "Al-Co-O",
"density": 4.93665420225234,
"density_atomic": 0.09964521955189239,
"volume": 140.49846106976761,
"volume_molar": 6.043582208039434,
"formula_full": "Al2 Co4 O8",
"formula_reduced": "Al(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -104.3892401,
"energy_per_atom": -7.456374292857142,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:57.057000Z",
"spacegroup": 74
},
{
"id": "mp-1352067",
"created_at": "2022-09-04T14:42:56.426456Z",
"structure_string": "Na10 Fe4 P4 C4 O28\n1.0\n8.450508 0.000000 0.000000\n-2.034118 8.276893 0.000000\n-3.087401 -4.230570 8.976085\nNa Fe P C O\n10 4 4 4 28\ndirect\n0.220712 0.477906 0.086536 Na\n0.694028 0.969810 0.075999 Na\n0.742191 0.237153 0.263178 Na\n0.000574 0.998993 0.259340 Na\n0.479506 0.494883 0.267606 Na\n0.520494 0.505117 0.732394 Na\n0.999426 0.001007 0.740660 Na\n0.257809 0.762847 0.736822 Na\n0.779288 0.522094 0.913464 Na\n0.305972 0.030190 0.924001 Na\n0.340996 0.083628 0.347926 Fe\n0.849005 0.591920 0.353633 Fe\n0.150995 0.408080 0.646367 Fe\n0.659004 0.916372 0.652074 Fe\n0.019883 0.273225 0.415663 P\n0.521865 0.763457 0.422645 P\n0.980117 0.726775 0.584337 P\n0.478135 0.236543 0.577355 P\n0.458540 0.216563 0.060311 C\n0.953529 0.706124 0.066487 C\n0.046471 0.293876 0.933513 C\n0.541460 0.783437 0.939689 C\n0.987258 0.235641 0.075647 O\n0.485118 0.713736 0.081160 O\n0.549079 0.285747 0.124773 O\n0.030824 0.788875 0.130192 O\n0.314012 0.073830 0.144718 O\n0.814156 0.559057 0.156594 O\n0.697514 0.746111 0.326527 O\n0.994937 0.441949 0.325396 O\n0.198784 0.272640 0.313397 O\n0.518288 0.937135 0.322825 O\n0.979274 0.730169 0.434063 O\n0.478879 0.234774 0.429205 O\n0.357069 0.596730 0.461343 O\n0.862106 0.108222 0.447817 O\n0.642931 0.403270 0.538657 O\n0.137894 0.891778 0.552183 O\n0.521121 0.765226 0.570795 O\n0.020726 0.269831 0.565937 O\n0.481712 0.062865 0.677175 O\n0.801216 0.727360 0.686603 O\n0.005063 0.558051 0.674604 O\n0.302486 0.253889 0.673473 O\n0.185844 0.440943 0.843406 O\n0.685988 0.926170 0.855282 O\n0.969176 0.211125 0.869808 O\n0.450921 0.714253 0.875227 O\n0.514882 0.286264 0.918840 O\n0.012742 0.764359 0.924353 O\n",
"nsites": 50,
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"elements": [
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],
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"density": 2.8385211679322837,
"density_atomic": 0.07964030043816803,
"volume": 627.8228450283099,
"volume_molar": 7.561675090208296,
"formula_full": "Na10 Fe4 P4 C4 O28",
"formula_reduced": "Na5Fe2P2(CO7)2",
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"energy": -98.88311423,
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"spacegroup": 2
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{
"id": "mp-1009494",
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"structure_string": "Np1 N1\n1.0\n0.000000 2.625000 2.625000\n2.625000 0.000000 2.625000\n2.625000 2.625000 0.000000\nNp N\n1 1\ndirect\n0.000000 0.000000 0.000000 Np\n0.250000 0.250000 0.250000 N\n",
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],
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},
{
"id": "mp-1213032",
"created_at": "2022-09-04T14:42:55.425334Z",
"structure_string": "Er4 Mn4 Fe4 O20\n1.0\n5.778235 0.000000 0.000000\n0.000000 7.303149 0.000000\n0.000000 0.000000 8.578866\nEr Mn Fe O\n4 4 4 20\ndirect\n0.500000 0.366308 0.331174 Er\n0.500000 0.633692 0.668826 Er\n0.500000 0.133692 0.831174 Er\n0.500000 0.866308 0.168826 Er\n0.251556 0.000000 0.500000 Mn\n0.748444 0.000000 0.500000 Mn\n0.748444 0.500000 0.000000 Mn\n0.251556 0.500000 0.000000 Mn\n0.000000 0.106736 0.146149 Fe\n0.000000 0.893264 0.853851 Fe\n0.000000 0.393264 0.646149 Fe\n0.000000 0.606736 0.353851 Fe\n0.235946 0.000000 0.000000 O\n0.764054 0.000000 0.000000 O\n0.764054 0.500000 0.500000 O\n0.235946 0.500000 0.500000 O\n0.260850 0.108239 0.294903 O\n0.739150 0.891761 0.705097 O\n0.260850 0.891761 0.705097 O\n0.739150 0.391761 0.794903 O\n0.739150 0.108239 0.294903 O\n0.260850 0.608239 0.205097 O\n0.739150 0.608239 0.205097 O\n0.260850 0.391761 0.794903 O\n0.500000 0.336995 0.058448 O\n0.500000 0.663005 0.941552 O\n0.500000 0.163005 0.558448 O\n0.500000 0.836995 0.441552 O\n0.000000 0.349679 0.070159 O\n0.000000 0.650321 0.929841 O\n0.000000 0.150321 0.570159 O\n0.000000 0.849679 0.429841 O\n",
"nsites": 32,
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],
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"density": 6.569075187958356,
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"volume": 362.02223575123094,
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"formula_full": "Er4 Mn4 Fe4 O20",
"formula_reduced": "ErMnFeO5",
"formula_anonymous": "ABCD5",
"energy": -268.7290397,
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"spacegroup": 55
},
{
"id": "mp-1044451",
"created_at": "2022-09-04T14:42:56.492588Z",
"structure_string": "Pr2 Ti4 O12\n1.0\n5.447420 0.000000 0.000000\n0.000000 5.550010 0.000000\n0.000000 0.000000 7.724559\nPr Ti O\n2 4 12\ndirect\n0.011119 0.702905 0.000000 Pr\n0.511119 0.297095 0.500000 Pr\n0.007243 0.233610 0.749399 Ti\n0.007243 0.233610 0.250601 Ti\n0.507243 0.766390 0.249399 Ti\n0.507243 0.766390 0.750601 Ti\n0.064235 0.243192 0.500000 O\n0.217217 0.967002 0.785140 O\n0.217217 0.967002 0.214860 O\n0.262302 0.485261 0.231192 O\n0.262302 0.485261 0.768808 O\n0.461659 0.737340 0.500000 O\n0.564235 0.756808 0.000000 O\n0.717217 0.032998 0.714860 O\n0.717217 0.032998 0.285140 O\n0.762302 0.514739 0.731192 O\n0.762302 0.514739 0.268808 O\n0.961659 0.262660 0.000000 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.73034370893033,
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"volume": 233.5384111813509,
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"formula_full": "Pr2 Ti4 O12",
"formula_reduced": "PrTi2O6",
"formula_anonymous": "AB2C6",
"energy": -160.13382295,
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},
{
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