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{
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"results": [
{
"id": "mp-1360989",
"created_at": "2022-09-04T14:46:26.946698Z",
"structure_string": "Al8 Fe6 O24\n1.0\n5.779471 0.001194 0.009214\n2.890785 5.011741 0.005631\n8.692661 5.016762 14.240912\nAl Fe O\n8 6 24\ndirect\n0.498689 0.489407 0.334642 Al\n0.498825 0.999597 0.168591 Al\n0.999505 0.496589 0.168836 Al\n0.501434 0.495952 0.501617 Al\n0.504605 0.502866 0.829297 Al\n0.995637 0.494534 0.501789 Al\n0.503428 0.007047 0.829229 Al\n0.009791 0.502411 0.828399 Al\n0.126645 0.125055 0.038272 Fe\n0.118727 0.127110 0.376076 Fe\n0.123061 0.121304 0.711955 Fe\n0.878062 0.873577 0.295619 Fe\n0.879618 0.884585 0.618415 Fe\n0.508018 0.506390 0.995597 Fe\n0.254459 0.253882 0.090253 O\n0.243864 0.242746 0.241891 O\n0.232008 0.726654 0.080977 O\n0.727777 0.232097 0.080785 O\n0.278230 0.759007 0.253362 O\n0.239836 0.293760 0.412604 O\n0.757198 0.272983 0.254612 O\n0.236403 0.292306 0.577072 O\n0.263839 0.713357 0.419784 O\n0.739730 0.738719 0.103653 O\n0.720536 0.295782 0.414069 O\n0.741956 0.743403 0.248164 O\n0.254479 0.726478 0.577051 O\n0.239623 0.236011 0.767192 O\n0.754845 0.276085 0.570376 O\n0.748706 0.718109 0.428129 O\n0.264127 0.263587 0.903898 O\n0.241260 0.723739 0.766146 O\n0.725293 0.236656 0.767498 O\n0.786539 0.726932 0.577024 O\n0.309301 0.732654 0.908338 O\n0.734919 0.308721 0.907845 O\n0.745722 0.747420 0.755589 O\n0.737229 0.734958 0.908431 O\n",
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"elements": [
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"Fe",
"O"
],
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"volume": 412.01088355745344,
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"formula_full": "Al8 Fe6 O24",
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"formula_anonymous": "A3B4C12",
"energy": -287.35499046,
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"energy_uncorrected": -257.33099046,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.934000Z",
"spacegroup": 1
},
{
"id": "mp-1191484",
"created_at": "2022-09-04T14:39:29.957704Z",
"structure_string": "Mn22\n1.0\n-5.575475 -5.575475 0.000000\n-5.575475 0.000000 -5.575475\n0.000000 -5.575475 -5.575475\nMn\n22\ndirect\n0.899909 0.366697 0.366697 Mn\n0.366697 0.899909 0.366697 Mn\n0.366697 0.366697 0.899909 Mn\n0.366697 0.366697 0.366697 Mn\n0.518035 0.160655 0.160655 Mn\n0.160655 0.518035 0.160655 Mn\n0.160655 0.160655 0.518035 Mn\n0.160655 0.160655 0.160655 Mn\n0.279659 0.573447 0.573447 Mn\n0.573447 0.279659 0.573447 Mn\n0.573447 0.573447 0.279659 Mn\n0.573447 0.573447 0.573447 Mn\n0.978060 0.673980 0.673980 Mn\n0.673980 0.978060 0.673980 Mn\n0.673980 0.673980 0.978060 Mn\n0.673980 0.673980 0.673980 Mn\n0.198439 0.801561 0.198439 Mn\n0.198439 0.801561 0.801561 Mn\n0.198439 0.198439 0.801561 Mn\n0.801561 0.198439 0.801561 Mn\n0.801561 0.198439 0.198439 Mn\n0.801561 0.801561 0.198439 Mn\n",
"nsites": 22,
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"elements": [
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"chemical_system": "Mn",
"density": 5.789877363368063,
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"volume": 346.6375560786206,
"volume_molar": 9.488637070035667,
"formula_full": "Mn22",
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"formula_anonymous": "A",
"energy": -183.81946655,
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"energy_uncorrected": -183.81946655,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.072000Z",
"spacegroup": 216
},
{
"id": "mp-850398",
"created_at": "2022-09-04T14:46:09.372584Z",
"structure_string": "Mn6 O4 F8\n1.0\n4.887372 -9.718642 0.000000\n4.828455 4.829922 0.000000\n0.000000 0.000000 3.136425\nMn O F\n6 4 8\ndirect\n0.018749 0.009449 0.000000 Mn\n0.325127 0.162529 0.500000 Mn\n0.008238 0.504158 0.500000 Mn\n0.666656 0.333331 0.000000 Mn\n0.314624 0.657223 0.000000 Mn\n0.666741 0.833369 0.500000 Mn\n0.136513 0.068409 0.500000 O\n0.666677 0.023132 0.000000 O\n0.196865 0.598251 0.500000 O\n0.666630 0.643519 0.000000 O\n0.997393 0.303104 0.000000 F\n0.335922 0.363562 0.000000 F\n0.997384 0.694380 0.000000 F\n0.526221 0.263113 0.500000 F\n0.444687 0.722333 0.500000 F\n0.807071 0.403550 0.500000 F\n0.335884 0.972254 0.000000 F\n0.888617 0.944336 0.500000 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.095575398372153,
"density_atomic": 0.0813679824573559,
"volume": 221.21723381102157,
"volume_molar": 7.401118447487795,
"formula_full": "Mn6 O4 F8",
"formula_reduced": "Mn3(OF2)2",
"formula_anonymous": "A2B3C4",
"energy": -134.98074316999998,
"energy_per_atom": -7.49893017611111,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.890000Z",
"spacegroup": 65
},
{
"id": "mp-1224741",
"created_at": "2022-09-04T14:40:03.308465Z",
"structure_string": "Gd4 Ti2 Cu2 O12\n1.0\n0.000000 0.018799 5.400882\n5.761075 0.000000 0.000000\n0.000000 7.550962 0.025890\nGd Ti Cu O\n4 2 2 12\ndirect\n0.481335 0.071221 0.249488 Gd\n0.018665 0.571221 0.250512 Gd\n0.518665 0.928779 0.750512 Gd\n0.981335 0.428779 0.749488 Gd\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.610776 0.459886 0.251010 O\n0.889224 0.959886 0.248990 O\n0.389224 0.540114 0.748990 O\n0.110776 0.040114 0.751010 O\n0.293785 0.820629 0.054805 O\n0.206215 0.320629 0.445195 O\n0.681378 0.209061 0.559107 O\n0.818622 0.709061 0.940893 O\n0.706215 0.179371 0.945195 O\n0.793785 0.679371 0.554805 O\n0.318622 0.790939 0.440893 O\n0.181378 0.290939 0.059107 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Gd",
"Ti",
"Cu",
"O"
],
"chemical_system": "Cu-Gd-O-Ti",
"density": 7.377494468175874,
"density_atomic": 0.08512648011097315,
"volume": 234.9445198947198,
"volume_molar": 7.074344847983115,
"formula_full": "Gd4 Ti2 Cu2 O12",
"formula_reduced": "Gd2TiCuO6",
"formula_anonymous": "ABC2D6",
"energy": -203.03636898,
"energy_per_atom": -10.151818449,
"energy_above_hull": null,
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"energy_uncorrected": -194.79236898,
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"updated_at": "2021-11-28T01:34:46.285000Z",
"spacegroup": 14
},
{
"id": "mp-1199353",
"created_at": "2022-09-04T14:45:24.930955Z",
"structure_string": "Ca4 Al2 Cu2 As6 O38\n1.0\n5.782881 0.054016 1.093970\n1.976026 9.931454 0.484347\n-0.104369 0.148476 12.095447\nCa Al Cu As O\n4 2 2 6 38\ndirect\n0.755912 0.052534 0.215277 Ca\n0.244088 0.947466 0.784723 Ca\n0.558355 0.436865 0.217761 Ca\n0.441645 0.563135 0.782239 Ca\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.686910 0.751288 0.150087 Cu\n0.313090 0.248712 0.849913 Cu\n0.219288 0.752011 0.060153 As\n0.780712 0.247989 0.939847 As\n0.196057 0.246617 0.162635 As\n0.803943 0.753383 0.837365 As\n0.946681 0.732652 0.503610 As\n0.053319 0.267348 0.496390 As\n0.421144 0.676064 0.144930 O\n0.578856 0.323936 0.855070 O\n0.959143 0.819328 0.148939 O\n0.040857 0.180672 0.851061 O\n0.305784 0.877002 0.973241 O\n0.694216 0.122998 0.026759 O\n0.805439 0.369423 0.027359 O\n0.194561 0.630577 0.972641 O\n0.414651 0.232337 0.240578 O\n0.585349 0.767663 0.759422 O\n0.217593 0.118136 0.072994 O\n0.782407 0.881864 0.927006 O\n0.226057 0.393911 0.084300 O\n0.773942 0.606089 0.915700 O\n0.913460 0.252434 0.237657 O\n0.086540 0.747566 0.762343 O\n0.820970 0.889993 0.553670 O\n0.179030 0.110007 0.446330 O\n0.173847 0.724833 0.388779 O\n0.826153 0.275167 0.611221 O\n0.081758 0.629975 0.610037 O\n0.918242 0.370025 0.389963 O\n0.754505 0.641326 0.464532 O\n0.245495 0.358674 0.535468 O\n0.526942 0.923878 0.142768 O\n0.473058 0.076122 0.857232 O\n0.838530 0.572676 0.143253 O\n0.161470 0.427324 0.856747 O\n0.601153 0.780262 0.345908 O\n0.398847 0.219738 0.654092 O\n0.097027 0.524532 0.270949 O\n0.902973 0.475468 0.729051 O\n0.707444 0.953211 0.397538 O\n0.292556 0.046789 0.602462 O\n0.500781 0.460965 0.427816 O\n0.499219 0.539035 0.572184 O\n0.078670 0.919290 0.318942 O\n0.921330 0.080710 0.681058 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
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"Al",
"Cu",
"As",
"O"
],
"chemical_system": "Al-As-Ca-Cu-O",
"density": 3.3450909130492623,
"density_atomic": 0.07488306492608643,
"volume": 694.4160211835182,
"volume_molar": 8.042059664550553,
"formula_full": "Ca4 Al2 Cu2 As6 O38",
"formula_reduced": "Ca2AlCuAs3O19",
"formula_anonymous": "ABC2D3E19",
"energy": -304.63619097,
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"energy_above_hull": null,
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"spacegroup": 2
},
{
"id": "mp-850947",
"created_at": "2022-09-04T14:40:17.541984Z",
"structure_string": "Li3 Mn5 Cr2 O12\n1.0\n4.568694 2.548544 0.000000\n-4.568694 2.548544 0.000000\n0.000000 1.919586 9.888058\nLi Mn Cr O\n3 5 2 12\ndirect\n0.683235 0.846207 0.733681 Li\n0.153793 0.316765 0.266319 Li\n0.081806 0.918194 0.500000 Li\n0.918206 0.081794 0.000000 Mn\n0.583366 0.416634 0.000000 Mn\n0.423478 0.576522 0.500000 Mn\n0.484140 0.001159 0.260477 Mn\n0.998841 0.515860 0.739523 Mn\n0.744054 0.255946 0.500000 Cr\n0.249606 0.750394 0.000000 Cr\n0.879618 0.362532 0.114325 O\n0.942483 0.764383 0.890231 O\n0.637468 0.120382 0.885675 O\n0.711951 0.549543 0.606944 O\n0.450457 0.288049 0.393056 O\n0.753574 0.960584 0.386628 O\n0.235617 0.057517 0.109769 O\n0.544078 0.732610 0.106003 O\n0.397021 0.850842 0.613210 O\n0.267390 0.455922 0.893997 O\n0.039416 0.246426 0.613372 O\n0.149158 0.602979 0.386790 O\n",
"nsites": 22,
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"elements": [
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],
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"volume": 230.26355631810696,
"volume_molar": 6.303088854753762,
"formula_full": "Li3 Mn5 Cr2 O12",
"formula_reduced": "Li3Mn5Cr2O12",
"formula_anonymous": "A2B3C5D12",
"energy": -176.61622586,
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"spacegroup": 5
},
{
"id": "mp-1188236",
"created_at": "2022-09-04T14:46:20.764306Z",
"structure_string": "Gd4 Mg2 Ir2 O12\n1.0\n5.742518 0.000000 0.000000\n0.000000 5.419812 0.000000\n0.000000 5.396819 7.772886\nGd Mg Ir O\n4 2 2 12\ndirect\n0.931655 0.732190 0.748723 Gd\n0.568345 0.732190 0.248723 Gd\n0.068345 0.267810 0.251277 Gd\n0.431655 0.267810 0.751277 Gd\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.695193 0.248018 0.944243 O\n0.804807 0.248018 0.444243 O\n0.304807 0.751982 0.055757 O\n0.195193 0.751982 0.555757 O\n0.539481 0.859239 0.752150 O\n0.960519 0.859239 0.252150 O\n0.460519 0.140761 0.247850 O\n0.039481 0.140761 0.747850 O\n0.199413 0.370675 0.942130 O\n0.300587 0.370675 0.442130 O\n0.800587 0.629325 0.057870 O\n0.699413 0.629325 0.557870 O\n",
"nsites": 20,
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"elements": [
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"O"
],
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"density": 8.607766807378281,
"density_atomic": 0.08267250747538132,
"volume": 241.91839114055796,
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"formula_full": "Gd4 Mg2 Ir2 O12",
"formula_reduced": "Gd2MgIrO6",
"formula_anonymous": "ABC2D6",
"energy": -194.88211949,
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"updated_at": "2021-11-28T01:37:22.493000Z",
"spacegroup": 14
},
{
"id": "mp-1361586",
"created_at": "2022-09-04T14:39:30.059460Z",
"structure_string": "Al8 Fe6 O24\n1.0\n5.784452 0.010898 -0.000805\n2.901601 5.003530 0.001366\n8.685406 5.018864 14.195137\nAl Fe O\n8 6 24\ndirect\n0.505017 0.993851 0.502055 Al\n0.496733 0.001550 0.168730 Al\n0.499661 0.498994 0.334671 Al\n0.999916 0.498522 0.168616 Al\n0.008147 0.503698 0.828610 Al\n0.996606 0.502593 0.501975 Al\n0.502929 0.503635 0.829618 Al\n0.502979 0.009265 0.828440 Al\n0.124973 0.127165 0.038092 Fe\n0.506295 0.508090 0.995540 Fe\n0.122815 0.121773 0.375433 Fe\n0.121734 0.122239 0.712022 Fe\n0.876572 0.876813 0.295549 Fe\n0.882033 0.879387 0.618742 Fe\n0.253050 0.255008 0.090273 O\n0.242787 0.244146 0.241933 O\n0.229561 0.728244 0.080928 O\n0.726124 0.231633 0.081054 O\n0.266115 0.264217 0.417343 O\n0.278233 0.755107 0.253439 O\n0.754594 0.278860 0.253261 O\n0.239571 0.236841 0.576594 O\n0.245092 0.720274 0.414240 O\n0.736716 0.738923 0.105410 O\n0.721673 0.243383 0.414200 O\n0.739704 0.740633 0.250749 O\n0.239060 0.240247 0.765721 O\n0.257261 0.786193 0.576274 O\n0.789248 0.254612 0.576340 O\n0.263204 0.264137 0.903848 O\n0.237798 0.725016 0.767375 O\n0.751413 0.749228 0.428051 O\n0.724433 0.238569 0.767410 O\n0.758565 0.755669 0.570506 O\n0.308300 0.735334 0.907972 O\n0.734026 0.309308 0.908173 O\n0.744109 0.744787 0.755517 O\n0.735216 0.736304 0.908193 O\n",
"nsites": 38,
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"elements": [
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],
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"density": 3.7829585311122607,
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"volume": 410.38015443940384,
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"formula_full": "Al8 Fe6 O24",
"formula_reduced": "Al4(FeO4)3",
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"energy": -287.24603836,
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"updated_at": "2021-11-28T01:34:23.701000Z",
"spacegroup": 8
},
{
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}