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{
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"results": [
{
"id": "mp-25444",
"created_at": "2022-09-04T14:40:16.701841Z",
"structure_string": "Co2 P2 O8 F2\n1.0\n5.266241 0.000000 0.000000\n-0.516824 5.270100 0.000000\n-2.260194 -2.586472 6.544821\nCo P O F\n2 2 8 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.349688 0.670704 0.232813 P\n0.650312 0.329296 0.767187 P\n0.695716 0.134245 0.885763 O\n0.763383 0.626564 0.911345 O\n0.789152 0.264702 0.604461 O\n0.344395 0.289859 0.645371 O\n0.236617 0.373436 0.088655 O\n0.210848 0.735298 0.395539 O\n0.655605 0.710141 0.354629 O\n0.304284 0.865755 0.114237 O\n0.058362 0.894521 0.727276 F\n0.941638 0.105479 0.272724 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Co",
"P",
"O",
"F"
],
"chemical_system": "Co-F-O-P",
"density": 3.1612887276430404,
"density_atomic": 0.07707449299767805,
"volume": 181.64245336549624,
"volume_molar": 7.813403015419673,
"formula_full": "Co2 P2 O8 F2",
"formula_reduced": "CoPO4F",
"formula_anonymous": "ABCD4",
"energy": -95.63350658,
"energy_per_atom": -6.830964755714286,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 10.0008269,
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"updated_at": "2021-11-28T01:34:56.979000Z",
"spacegroup": 2
},
{
"id": "mp-1175578",
"created_at": "2022-09-04T14:41:54.318498Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.087559 0.000000 0.000000\n1.580993 5.571456 0.000000\n2.371530 2.188680 9.976991\nLi Mn Co O\n9 2 5 16\ndirect\n0.497688 0.816447 0.120114 Li\n0.499122 0.321250 0.117815 Li\n0.505823 0.435023 0.375384 Li\n0.496982 0.939263 0.376516 Li\n0.501478 0.060393 0.628505 Li\n0.498615 0.558396 0.628558 Li\n0.499662 0.678721 0.875302 Li\n0.500255 0.193076 0.875013 Li\n0.001804 0.494673 0.000363 Li\n0.005039 0.003063 0.001575 Mn\n0.000928 0.623837 0.245220 Mn\n0.000227 0.130165 0.246951 Co\n0.998921 0.252399 0.502839 Co\n0.999303 0.755433 0.500876 Co\n0.988560 0.865338 0.759901 Co\n0.998382 0.377532 0.757877 Co\n0.222216 0.146992 0.071346 O\n0.223360 0.672249 0.070204 O\n0.217677 0.796964 0.308257 O\n0.223440 0.297691 0.302867 O\n0.233499 0.404441 0.556123 O\n0.227194 0.904948 0.564522 O\n0.230983 0.026689 0.827602 O\n0.237840 0.526662 0.804180 O\n0.775060 0.461895 0.195453 O\n0.782578 0.960667 0.183731 O\n0.779349 0.098819 0.428149 O\n0.775279 0.602159 0.426863 O\n0.762369 0.710248 0.686608 O\n0.772446 0.214777 0.686085 O\n0.767179 0.317846 0.941962 O\n0.776742 0.851947 0.933239 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.245320965938135,
"density_atomic": 0.11315460529350335,
"volume": 282.7989184973742,
"volume_molar": 5.322046543646734,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.34042381,
"energy_per_atom": -6.5418882440625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -186.82242381,
"band_gap": 1.2811,
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"is_magnetic": true,
"total_magnetization": 10.0008286,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.735000Z",
"spacegroup": 1
},
{
"id": "mp-1236109",
"created_at": "2022-09-04T14:40:09.447051Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-3.999016 4.251523 0.065076\n-4.269779 -4.530507 -0.166377\n-1.890010 2.373053 8.524252\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.374440 0.962305 0.225830 Sr\n0.914515 0.443896 0.185564 Sr\n0.069309 0.608070 0.777605 Sr\n0.626477 0.021316 0.807896 Sr\n0.124825 0.205975 0.857009 Li\n0.501837 0.494272 0.996352 Mn\n0.982758 0.942559 0.067697 Mn\n0.476385 0.281155 0.518551 Cu\n0.545904 0.719933 0.479239 Cu\n0.982556 0.276891 0.498153 Cu\n0.183534 0.016639 0.615585 S\n0.655902 0.516223 0.653803 S\n0.342493 0.479767 0.338043 S\n0.802961 0.005965 0.357868 S\n0.260885 0.182802 0.015230 O\n0.720945 0.801941 0.992534 O\n0.815756 0.317397 0.947086 O\n0.212266 0.691643 0.015955 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
"Sr",
"Li",
"Mn",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Li-Mn-O-S-Sr",
"density": 4.5878448480391825,
"density_atomic": 0.058494463702181615,
"volume": 307.72142970051146,
"volume_molar": 10.29523202513847,
"formula_full": "Sr4 Li1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4LiMn2Cu3(SO)4",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -107.43788932,
"energy_per_atom": -5.968771628888889,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -99.34188932,
"band_gap": 1.0064000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0008289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.177000Z",
"spacegroup": 1
},
{
"id": "mp-559195",
"created_at": "2022-09-04T14:41:45.646520Z",
"structure_string": "Sm2 Mn2 Se4 Cl2 O12\n1.0\n7.095919 0.000000 0.000000\n-3.188214 -6.640731 0.000000\n-2.565027 0.703963 -7.722084\nSm Mn Se Cl O\n2 2 4 2 12\ndirect\n0.820393 0.169911 0.467422 Sm\n0.179607 0.830089 0.532578 Sm\n0.198554 0.903775 0.022523 Mn\n0.801446 0.096225 0.977477 Mn\n0.823877 0.525012 0.182414 Se\n0.176123 0.474988 0.817586 Se\n0.702323 0.740787 0.682078 Se\n0.297677 0.259213 0.317922 Se\n0.433834 0.145048 0.832977 Cl\n0.566166 0.854952 0.167023 Cl\n0.123487 0.685485 0.813804 O\n0.182827 0.477609 0.607525 O\n0.449310 0.121712 0.387642 O\n0.876513 0.314515 0.186196 O\n0.093392 0.105539 0.403012 O\n0.173392 0.169978 0.101002 O\n0.086929 0.724544 0.225523 O\n0.817173 0.522391 0.392475 O\n0.913071 0.275456 0.774477 O\n0.550690 0.878288 0.612358 O\n0.826608 0.830022 0.898998 O\n0.906608 0.894461 0.596988 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Sm",
"Mn",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Mn-O-Se-Sm",
"density": 4.5147464317282795,
"density_atomic": 0.06045937057505026,
"volume": 363.8807316508639,
"volume_molar": 9.96064084478768,
"formula_full": "Sm2 Mn2 Se4 Cl2 O12",
"formula_reduced": "SmMnSe2ClO6",
"formula_anonymous": "ABCD2E6",
"energy": -151.01294686999998,
"energy_per_atom": -6.8642248577272715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.20494687,
"band_gap": 2.6978,
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"is_magnetic": true,
"total_magnetization": 10.000831,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.222000Z",
"spacegroup": 2
},
{
"id": "mp-1100673",
"created_at": "2022-09-04T14:44:20.879130Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.448941 7.651664 0.000000\n-1.448941 7.651664 0.000000\n0.000000 0.555177 12.984528\nLi Mn Co O\n9 2 5 16\ndirect\n0.440121 0.440121 0.182845 Li\n0.310745 0.310745 0.563772 Li\n0.191508 0.191508 0.948622 Li\n0.066287 0.066287 0.299446 Li\n0.941911 0.941911 0.693440 Li\n0.806987 0.806987 0.062968 Li\n0.684173 0.684173 0.433697 Li\n0.561164 0.561164 0.814137 Li\n0.621343 0.621343 0.125539 Li\n0.004437 0.004437 0.004474 Mn\n0.872936 0.872936 0.372902 Mn\n0.749749 0.749749 0.751434 Co\n0.501389 0.501389 0.501737 Co\n0.374198 0.374198 0.878029 Co\n0.240566 0.240566 0.235690 Co\n0.128008 0.128008 0.624366 Co\n0.417061 0.417061 0.024040 O\n0.292182 0.292182 0.404032 O\n0.166632 0.166632 0.775438 O\n0.027054 0.027054 0.141540 O\n0.910369 0.910369 0.519272 O\n0.788279 0.788279 0.906547 O\n0.660633 0.660633 0.281413 O\n0.534606 0.534606 0.652099 O\n0.457921 0.457921 0.347228 O\n0.335001 0.335001 0.729099 O\n0.223566 0.223566 0.100671 O\n0.086228 0.086228 0.473188 O\n0.965762 0.965762 0.853672 O\n0.838587 0.838587 0.234357 O\n0.716090 0.716090 0.594213 O\n0.584506 0.584506 0.970095 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.169898839175393,
"density_atomic": 0.11114430711988842,
"volume": 287.913981644444,
"volume_molar": 5.4183078882340565,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.75983714,
"energy_per_atom": -6.523744910625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.24183714,
"band_gap": 0.3653999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0008311,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.984000Z",
"spacegroup": 8
},
{
"id": "mp-756499",
"created_at": "2022-09-04T14:48:05.135093Z",
"structure_string": "Li6 Mn2 P2 C2 O14\n1.0\n5.280658 0.000000 0.000000\n0.000000 6.710929 0.000000\n0.000000 0.000000 8.330014\nLi Mn P C O\n6 2 2 2 14\ndirect\n0.400199 0.274699 0.717003 Li\n0.400199 0.725301 0.717003 Li\n0.466548 0.000000 0.080056 Li\n0.900199 0.225301 0.282997 Li\n0.900199 0.774699 0.282997 Li\n0.966548 0.500000 0.919944 Li\n0.476738 0.500000 0.326014 Mn\n0.976738 0.000000 0.673986 Mn\n0.032631 0.500000 0.590984 P\n0.532631 0.000000 0.409016 P\n0.491333 0.500000 0.010123 C\n0.991333 0.000000 0.989877 C\n0.996776 0.000000 0.144101 O\n0.201644 0.000000 0.907738 O\n0.275262 0.500000 0.085123 O\n0.322951 0.500000 0.553322 O\n0.384405 0.000000 0.570682 O\n0.481090 0.816086 0.300050 O\n0.481090 0.183914 0.300050 O\n0.496776 0.500000 0.855899 O\n0.701644 0.500000 0.092262 O\n0.775262 0.000000 0.914877 O\n0.822951 0.000000 0.446678 O\n0.884405 0.500000 0.429318 O\n0.981090 0.683914 0.699950 O\n0.981090 0.316086 0.699950 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.5959003951123147,
"density_atomic": 0.08807586783245912,
"volume": 295.2000433246718,
"volume_molar": 6.8374469740741235,
"formula_full": "Li6 Mn2 P2 C2 O14",
"formula_reduced": "Li3MnPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -190.31295551,
"energy_per_atom": -7.3197290580769225,
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"energy_uncorrected": -177.35895551,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.903000Z",
"spacegroup": 31
},
{
"id": "mp-753949",
"created_at": "2022-09-04T14:45:26.444172Z",
"structure_string": "Li2 Mn2 V2 O8\n1.0\n-2.945643 2.965149 4.279943\n2.945643 -2.965149 4.279943\n2.945643 2.965149 -4.279943\nLi Mn V O\n2 2 2 8\ndirect\n0.129436 0.379436 0.750000 Li\n0.870564 0.620564 0.250000 Li\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.269783 0.792429 0.022646 O\n0.270593 0.241840 0.028753 O\n0.713087 0.241840 0.471247 O\n0.269783 0.247136 0.477354 O\n0.730217 0.752864 0.522646 O\n0.729407 0.758160 0.971247 O\n0.286913 0.758160 0.528753 O\n0.730217 0.207571 0.977354 O\n",
"nsites": 14,
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"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 3.9271845816596627,
"density_atomic": 0.09362749985076707,
"volume": 149.52871776256558,
"volume_molar": 6.432021328774873,
"formula_full": "Li2 Mn2 V2 O8",
"formula_reduced": "LiMnVO4",
"formula_anonymous": "ABCD4",
"energy": -111.87169345,
"energy_per_atom": -7.9908352464285715,
"energy_above_hull": null,
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"energy_uncorrected": -99.63969345,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 10.0008418,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.675000Z",
"spacegroup": 74
},
{
"id": "mp-699505",
"created_at": "2022-09-04T14:46:03.350850Z",
"structure_string": "K2 V10 Zn2 H32 O44\n1.0\n8.463774 0.000000 0.000000\n2.167035 10.882302 0.000000\n3.096504 4.658890 11.504167\nK V Zn H O\n2 10 2 32 44\ndirect\n0.183775 0.819466 0.478110 K\n0.816225 0.180534 0.521890 K\n0.673550 0.529889 0.993090 V\n0.326450 0.470111 0.006910 V\n0.623637 0.523630 0.756222 V\n0.376363 0.476370 0.243778 V\n0.360538 0.740432 0.035392 V\n0.639462 0.259568 0.964608 V\n0.314113 0.724288 0.781209 V\n0.685887 0.275712 0.218791 V\n0.655405 0.812145 0.796902 V\n0.344595 0.187855 0.203098 V\n0.831464 0.796301 0.178299 Zn\n0.168536 0.203699 0.821701 Zn\n0.384917 0.146566 0.493265 H\n0.615083 0.853434 0.506735 H\n0.885604 0.257439 0.032235 H\n0.114396 0.742561 0.967765 H\n0.403896 0.962930 0.691224 H\n0.596104 0.037070 0.308776 H\n0.367712 0.358943 0.861333 H\n0.632288 0.641057 0.138667 H\n0.416709 0.002469 0.909629 H\n0.583291 0.997531 0.090371 H\n0.089005 0.693440 0.326302 H\n0.910995 0.306560 0.673698 H\n0.392659 0.114843 0.961759 H\n0.607341 0.885157 0.038241 H\n0.145648 0.309990 0.963872 H\n0.854352 0.690010 0.036128 H\n0.109395 0.952813 0.890790 H\n0.890605 0.047187 0.109210 H\n0.993296 0.065560 0.805692 H\n0.006704 0.934440 0.194308 H\n0.682046 0.832564 0.463569 H\n0.317954 0.167436 0.536431 H\n0.145860 0.514557 0.865868 H\n0.854140 0.485443 0.134132 H\n0.042524 0.821153 0.729717 H\n0.957476 0.178847 0.270283 H\n0.965923 0.447317 0.382251 H\n0.034077 0.552683 0.617749 H\n0.094486 0.512339 0.587495 H\n0.905514 0.487661 0.412505 H\n0.287013 0.255532 0.375667 H\n0.712987 0.744468 0.624333 H\n0.456531 0.872334 0.718855 O\n0.543469 0.127666 0.281145 O\n0.479609 0.615195 0.905710 O\n0.520391 0.384805 0.094290 O\n0.539504 0.611907 0.120146 O\n0.460496 0.388093 0.879854 O\n0.776466 0.669159 0.911154 O\n0.223534 0.330841 0.088846 O\n0.265196 0.573356 0.106065 O\n0.734804 0.426644 0.893935 O\n0.428832 0.638673 0.696627 O\n0.571168 0.361327 0.303373 O\n0.725825 0.451069 0.667141 O\n0.274175 0.548931 0.332859 O\n0.731316 0.691912 0.703809 O\n0.268684 0.308088 0.296191 O\n0.508227 0.848530 0.932043 O\n0.491773 0.151470 0.067957 O\n0.273893 0.814424 0.123888 O\n0.726107 0.185576 0.876112 O\n0.206180 0.795651 0.924005 O\n0.793820 0.204349 0.075995 O\n0.227423 0.067012 0.277243 O\n0.772577 0.932988 0.722757 O\n0.176946 0.577092 0.894142 O\n0.823054 0.422908 0.105858 O\n0.156213 0.836549 0.692633 O\n0.843787 0.163451 0.307367 O\n0.400329 0.329949 0.676970 O\n0.599671 0.670051 0.323030 O\n0.853934 0.751730 0.340865 O\n0.146066 0.248270 0.659135 O\n0.370991 0.096194 0.897840 O\n0.629009 0.903806 0.102160 O\n0.506087 0.265559 0.628062 O\n0.493913 0.734441 0.371938 O\n0.157469 0.341374 0.879296 O\n0.842531 0.658626 0.120704 O\n0.043643 0.041592 0.874291 O\n0.956357 0.958408 0.125709 O\n0.444608 0.526378 0.527398 O\n0.555392 0.473622 0.472602 O\n0.977912 0.226459 0.663926 O\n0.022088 0.773541 0.336074 O\n",
"nsites": 90,
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"elements": [
"K",
"V",
"Zn",
"H",
"O"
],
"chemical_system": "H-K-O-V-Zn",
"density": 2.2796583907142747,
"density_atomic": 0.08493809171674184,
"volume": 1059.5952673405827,
"volume_molar": 7.090035387283133,
"formula_full": "K2 V10 Zn2 H32 O44",
"formula_reduced": "KV5Zn(H8O11)2",
"formula_anonymous": "ABC5D16E22",
"energy": -554.3421681799999,
"energy_per_atom": -6.159357424222222,
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"band_gap": 0.3878,
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{
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