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{
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"results": [
{
"id": "mp-768937",
"created_at": "2022-09-04T14:46:29.103645Z",
"structure_string": "Li6 Fe2 P2 C2 O14\n1.0\n6.422249 0.000000 0.000000\n0.000000 5.033545 0.000000\n0.000000 0.370943 8.930772\nLi Fe P C O\n6 2 2 2 14\ndirect\n0.770675 0.992812 0.294883 Li\n0.229325 0.992812 0.294883 Li\n0.711070 0.362888 0.730707 Li\n0.288930 0.362888 0.730707 Li\n0.784951 0.697898 0.970507 Li\n0.215049 0.697898 0.970507 Li\n0.500000 0.401711 0.375751 Fe\n0.000000 0.947462 0.653750 Fe\n0.000000 0.493481 0.455339 P\n0.500000 0.871657 0.602835 P\n0.000000 0.138164 0.006164 C\n0.500000 0.449451 0.080084 C\n0.500000 0.218013 0.145644 O\n0.500000 0.661909 0.159934 O\n0.000000 0.032747 0.139923 O\n0.191968 0.366455 0.385954 O\n0.808032 0.366455 0.385954 O\n0.500000 0.966133 0.436211 O\n0.000000 0.802888 0.432376 O\n0.500000 0.562254 0.612410 O\n0.000000 0.436100 0.631721 O\n0.692461 0.979209 0.687041 O\n0.307539 0.979209 0.687041 O\n0.500000 0.488311 0.932526 O\n0.000000 0.965581 0.897762 O\n0.000000 0.390892 0.973993 O\n",
"nsites": 26,
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"elements": [
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"Fe",
"P",
"C",
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],
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"density": 2.6647596390179777,
"density_atomic": 0.09005819752820923,
"volume": 288.7022027268082,
"volume_molar": 6.686943471318826,
"formula_full": "Li6 Fe2 P2 C2 O14",
"formula_reduced": "Li3FePCO7",
"formula_anonymous": "ABCD3E7",
"energy": -186.1728408,
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"updated_at": "2021-11-28T01:37:33.840000Z",
"spacegroup": 6
},
{
"id": "mp-767373",
"created_at": "2022-09-04T14:40:40.894491Z",
"structure_string": "Li8 Ti8 Mn2 Fe8 O36\n1.0\n2.940898 0.000000 0.000000\n0.000000 9.199415 0.000000\n0.000000 0.000000 25.446720\nLi Ti Mn Fe O\n8 8 2 8 36\ndirect\n0.000000 0.693817 0.489374 Li\n0.000000 0.695999 0.690894 Li\n0.000000 0.804001 0.190894 Li\n0.000000 0.806183 0.989374 Li\n0.000000 0.193817 0.010626 Li\n0.000000 0.195999 0.809106 Li\n0.000000 0.304001 0.309106 Li\n0.000000 0.306183 0.510626 Li\n0.000000 0.505610 0.599827 Ti\n0.500000 0.652544 0.309648 Ti\n0.500000 0.847456 0.809648 Ti\n0.000000 0.994390 0.099827 Ti\n0.000000 0.005610 0.900173 Ti\n0.500000 0.152544 0.190352 Ti\n0.500000 0.347456 0.690352 Ti\n0.000000 0.494390 0.400173 Ti\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.506205 0.805411 Fe\n0.500000 0.643965 0.087731 Fe\n0.500000 0.856035 0.587731 Fe\n0.000000 0.993795 0.305411 Fe\n0.000000 0.006205 0.694589 Fe\n0.500000 0.143965 0.412269 Fe\n0.500000 0.356035 0.912269 Fe\n0.000000 0.493795 0.194589 Fe\n0.000000 0.497320 0.924361 O\n0.000000 0.502680 0.075639 O\n0.500000 0.558957 0.442933 O\n0.500000 0.549320 0.656073 O\n0.500000 0.620940 0.165922 O\n0.000000 0.596445 0.261253 O\n0.500000 0.641126 0.004017 O\n0.500000 0.645633 0.788809 O\n0.000000 0.683571 0.357639 O\n0.000000 0.702509 0.580981 O\n0.000000 0.797491 0.080981 O\n0.000000 0.816429 0.857639 O\n0.500000 0.854367 0.288809 O\n0.500000 0.858874 0.504017 O\n0.000000 0.903555 0.761253 O\n0.500000 0.879060 0.665922 O\n0.500000 0.950680 0.156073 O\n0.500000 0.941043 0.942933 O\n0.000000 0.997320 0.575639 O\n0.000000 0.002680 0.424361 O\n0.500000 0.058957 0.057067 O\n0.500000 0.049320 0.843927 O\n0.500000 0.120940 0.334078 O\n0.000000 0.096445 0.238747 O\n0.500000 0.141126 0.495983 O\n0.500000 0.145633 0.711191 O\n0.000000 0.183571 0.142361 O\n0.000000 0.202509 0.919019 O\n0.000000 0.297491 0.419019 O\n0.000000 0.316429 0.642361 O\n0.500000 0.354367 0.211191 O\n0.500000 0.358874 0.995983 O\n0.000000 0.403555 0.738747 O\n0.500000 0.379060 0.834078 O\n0.500000 0.450680 0.343927 O\n0.500000 0.441043 0.557067 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O-Ti",
"density": 3.789439658806912,
"density_atomic": 0.09005746238396842,
"volume": 688.4493340002986,
"volume_molar": 6.686998057222665,
"formula_full": "Li8 Ti8 Mn2 Fe8 O36",
"formula_reduced": "Li4Ti4Mn(Fe2O9)2",
"formula_anonymous": "AB4C4D4E18",
"energy": -496.4898424699999,
"energy_per_atom": -8.007900685,
"energy_above_hull": null,
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"energy_uncorrected": -450.37384247,
"band_gap": 1.0258000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.044344,
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"updated_at": "2021-11-28T01:35:04.915000Z",
"spacegroup": 55
},
{
"id": "mp-1520738",
"created_at": "2022-09-04T14:40:06.362097Z",
"structure_string": "Na1 Gd1 Mg1 Fe1 O6\n1.0\n-0.000000 -3.814938 -3.814938\n3.814938 -0.000000 -3.814938\n3.814938 -3.814938 -0.000000\nNa Gd Mg Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Gd\n0.500000 0.500000 0.500000 Mg\n-0.000000 -0.000000 -0.000000 Fe\n0.760066 0.239934 0.239934 O\n0.239934 0.760066 0.760066 O\n0.760066 0.239934 0.760066 O\n0.239934 0.760066 0.239934 O\n0.760066 0.760066 0.239934 O\n0.239934 0.239934 0.760066 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Gd",
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Gd-Mg-Na-O",
"density": 5.329389851417166,
"density_atomic": 0.09005494216029858,
"volume": 111.04332266628869,
"volume_molar": 6.68718519554489,
"formula_full": "Na1 Gd1 Mg1 Fe1 O6",
"formula_reduced": "NaGdMgFeO6",
"formula_anonymous": "ABCDE6",
"energy": -76.34261971,
"energy_per_atom": -7.634261970999999,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -69.96461971,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 11.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.820000Z",
"spacegroup": 216
},
{
"id": "mp-1221991",
"created_at": "2022-09-04T14:47:21.663250Z",
"structure_string": "Mn14 Fe6\n1.0\n6.069068 0.000000 0.000000\n0.000000 6.048625 0.000000\n0.000000 0.019881 6.049905\nMn Fe\n14 6\ndirect\n0.374574 0.949649 0.549466 Mn\n0.874574 0.050351 0.450534 Mn\n0.125961 0.449013 0.947561 Mn\n0.625961 0.550987 0.052439 Mn\n0.801589 0.373851 0.698773 Mn\n0.699693 0.874076 0.796916 Mn\n0.199693 0.125924 0.203084 Mn\n0.301589 0.626149 0.301227 Mn\n0.948200 0.797809 0.126696 Mn\n0.051116 0.699088 0.622017 Mn\n0.448200 0.202191 0.873304 Mn\n0.551116 0.300912 0.377983 Mn\n0.309393 0.806460 0.942346 Mn\n0.809393 0.193540 0.057654 Mn\n0.190735 0.306473 0.559023 Fe\n0.690735 0.693527 0.440977 Fe\n0.939579 0.440830 0.304313 Fe\n0.559160 0.942729 0.191118 Fe\n0.439579 0.559170 0.695687 Fe\n0.059160 0.057271 0.808882 Fe\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Mn",
"Fe"
],
"chemical_system": "Fe-Mn",
"density": 8.256018471108781,
"density_atomic": 0.09005395208551327,
"volume": 222.089087006514,
"volume_molar": 6.687258716065571,
"formula_full": "Mn14 Fe6",
"formula_reduced": "Mn7Fe3",
"formula_anonymous": "A3B7",
"energy": -177.33831723000003,
"energy_per_atom": -8.8669158615,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.934000Z",
"spacegroup": 4
},
{
"id": "mp-759047",
"created_at": "2022-09-04T14:47:23.446841Z",
"structure_string": "Li12 Cr3 P6 O24 F6\n1.0\n6.470766 0.000000 0.000000\n0.025905 10.017122 0.000000\n0.016977 4.995388 8.737184\nLi Cr P O F\n12 3 6 24 6\ndirect\n0.572270 0.999858 0.000995 Li\n0.738305 0.139931 0.181608 Li\n0.736380 0.676693 0.143759 Li\n0.070483 0.328792 0.341061 Li\n0.505070 0.327377 0.342388 Li\n0.483760 0.831914 0.340169 Li\n0.735463 0.181259 0.672013 Li\n0.492715 0.340165 0.821812 Li\n0.443931 0.669788 0.661772 Li\n0.052204 0.669087 0.660686 Li\n0.261496 0.477993 0.997987 Li\n0.494292 0.834452 0.830371 Li\n0.999366 0.832199 0.333299 Cr\n0.994356 0.331721 0.830314 Cr\n0.996968 0.835065 0.833727 Cr\n0.252071 0.145064 0.152777 P\n0.251239 0.703745 0.139644 P\n0.731105 0.532688 0.508439 P\n0.255539 0.153629 0.698242 P\n0.733091 0.957775 0.533523 P\n0.731035 0.508079 0.963354 P\n0.450628 0.056459 0.163367 O\n0.058569 0.039676 0.189926 O\n0.737220 0.387363 0.132786 O\n0.255729 0.234119 0.238791 O\n0.054689 0.777086 0.037544 O\n0.449563 0.785001 0.054056 O\n0.253986 0.530500 0.199028 O\n0.737381 0.127666 0.487074 O\n0.737326 0.480961 0.389654 O\n0.216905 0.747685 0.268194 O\n0.257634 0.248474 0.525445 O\n0.921227 0.640322 0.491566 O\n0.538374 0.620167 0.508270 O\n0.770721 0.934140 0.392311 O\n0.451906 0.163744 0.778128 O\n0.058387 0.192431 0.765265 O\n0.765716 0.393238 0.675369 O\n0.541464 0.869874 0.621144 O\n0.922704 0.865632 0.642211 O\n0.216431 0.268658 0.977431 O\n0.920992 0.488777 0.874295 O\n0.531120 0.505087 0.882375 O\n0.219788 0.977252 0.756517 O\n0.765637 0.674931 0.935873 O\n0.774880 0.830886 0.205029 F\n0.209368 0.823828 0.472761 F\n0.204924 0.475362 0.704734 F\n0.773823 0.202398 0.963146 F\n0.207308 0.693737 0.833339 F\n0.774856 0.966891 0.829507 F\n",
"nsites": 51,
"nelements": 5,
"elements": [
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"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P",
"density": 2.7066193788968174,
"density_atomic": 0.09005338379976965,
"volume": 566.3307456985359,
"volume_molar": 6.687300916298721,
"formula_full": "Li12 Cr3 P6 O24 F6",
"formula_reduced": "Li4CrP2(O4F)2",
"formula_anonymous": "AB2C2D4E8",
"energy": -350.16593519,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:02.985000Z",
"spacegroup": 1
},
{
"id": "mp-1226272",
"created_at": "2022-09-04T14:45:10.178469Z",
"structure_string": "Cr2 Ni2 P2 O10\n1.0\n5.387001 -0.013537 -0.010922\n-0.013541 5.387050 -0.010918\n2.674309 2.674345 6.111728\nCr Ni P O\n2 2 2 10\ndirect\n0.500012 0.500005 0.999985 Cr\n0.999994 0.000010 0.499999 Cr\n0.499995 0.000007 0.500010 Ni\n0.500001 0.999981 0.000004 Ni\n0.880085 0.619921 0.249996 P\n0.119911 0.380090 0.750002 P\n0.634073 0.865925 0.750003 O\n0.365934 0.134070 0.250000 O\n0.299286 0.317288 0.881800 O\n0.817288 0.799304 0.381804 O\n0.700708 0.682709 0.118203 O\n0.182713 0.200710 0.618199 O\n0.811941 0.311662 0.391376 O\n0.811671 0.311938 0.891375 O\n0.188059 0.688328 0.608621 O\n0.188330 0.688053 0.108624 O\n",
"nsites": 16,
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"elements": [
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"Ni",
"P",
"O"
],
"chemical_system": "Cr-Ni-O-P",
"density": 4.143200053377532,
"density_atomic": 0.09005108521220288,
"volume": 177.67692596148558,
"volume_molar": 6.687471612151028,
"formula_full": "Cr2 Ni2 P2 O10",
"formula_reduced": "CrNiPO5",
"formula_anonymous": "ABCD5",
"energy": -127.84774823,
"energy_per_atom": -7.990484264375,
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"updated_at": "2021-11-28T01:36:52.869000Z",
"spacegroup": 15
},
{
"id": "mp-1227867",
"created_at": "2022-09-04T14:48:25.142730Z",
"structure_string": "Ca4 Mn2 Fe2 Si8 H10 O30\n1.0\n6.647237 0.000000 0.000000\n1.978273 9.871853 0.000000\n2.908662 3.796398 9.476879\nCa Mn Fe Si H O\n4 2 2 8 10 30\ndirect\n0.410236 0.196474 0.467772 Ca\n0.589764 0.803526 0.532228 Ca\n0.356965 0.618128 0.360916 Ca\n0.643035 0.381872 0.639084 Ca\n0.277584 0.008928 0.292819 Mn\n0.722416 0.991072 0.707181 Mn\n0.877292 0.123715 0.896378 Fe\n0.122708 0.876285 0.103622 Fe\n0.347151 0.185550 0.923290 Si\n0.652849 0.814450 0.076710 Si\n0.138500 0.407902 0.691362 Si\n0.861500 0.592098 0.308638 Si\n0.210194 0.896974 0.778634 Si\n0.789806 0.103026 0.221366 Si\n0.084464 0.754508 0.607663 Si\n0.915536 0.245492 0.392337 Si\n0.566719 0.425794 0.191047 H\n0.433281 0.574206 0.808953 H\n0.335130 0.450799 0.180870 H\n0.664870 0.549201 0.819130 H\n0.509142 0.204160 0.070898 H\n0.490858 0.795840 0.929102 H\n0.198981 0.458997 0.987389 H\n0.801019 0.541003 0.012611 H\n0.214213 0.618123 0.987538 H\n0.785787 0.381877 0.012462 H\n0.272207 0.795583 0.464936 O\n0.727793 0.204417 0.535064 O\n0.317195 0.392691 0.556461 O\n0.682805 0.607309 0.443539 O\n0.357953 0.190418 0.075419 O\n0.642047 0.809582 0.924581 O\n0.937117 0.315682 0.741180 O\n0.062883 0.684318 0.258820 O\n0.425257 0.427790 0.250761 O\n0.574743 0.572210 0.749239 O\n0.002532 0.988330 0.231456 O\n0.997468 0.011670 0.768544 O\n0.268479 0.354546 0.821865 O\n0.731521 0.645454 0.178135 O\n0.420713 0.971114 0.667748 O\n0.579287 0.028886 0.332252 O\n0.053457 0.580418 0.653894 O\n0.946543 0.419582 0.346106 O\n0.180855 0.762677 0.732406 O\n0.819145 0.237323 0.267594 O\n0.588377 0.149355 0.843040 O\n0.411623 0.850645 0.156960 O\n0.861557 0.849795 0.594978 O\n0.138443 0.150205 0.405022 O\n0.172501 0.081609 0.944615 O\n0.827499 0.918391 0.055385 O\n0.245185 0.806840 0.941900 O\n0.754815 0.193160 0.058100 O\n0.261210 0.512419 0.023756 O\n0.738790 0.487581 0.976244 O\n",
"nsites": 56,
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"elements": [
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"Si",
"H",
"O"
],
"chemical_system": "Ca-Fe-H-Mn-O-Si",
"density": 2.928204900563647,
"density_atomic": 0.09004981984463623,
"volume": 621.8779792854368,
"volume_molar": 6.687565583573687,
"formula_full": "Ca4 Mn2 Fe2 Si8 H10 O30",
"formula_reduced": "Ca2MnFeSi4(HO3)5",
"formula_anonymous": "ABC2D4E5F15",
"energy": -412.79043207,
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"updated_at": "2021-11-28T01:39:03.637000Z",
"spacegroup": 2
},
{
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