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{
"id": "mp-1348186",
"created_at": "2022-09-04T14:43:20.145117Z",
"structure_string": "Na4 Co2 P4 O14\n1.0\n5.300543 0.000000 0.000000\n-1.711667 6.289215 0.000000\n-0.958650 -3.556837 8.724790\nNa Co P O\n4 2 4 14\ndirect\n0.625298 0.410274 0.725224 Na\n0.374702 0.589726 0.274776 Na\n0.905923 0.261865 0.964273 Na\n0.094077 0.738135 0.035727 Na\n0.273697 0.766730 0.633443 Co\n0.726303 0.233270 0.366557 Co\n0.135579 0.228870 0.607795 P\n0.864421 0.771130 0.392205 P\n0.707982 0.804510 0.860871 P\n0.292018 0.195490 0.139129 P\n0.358476 0.114241 0.576466 O\n0.641524 0.885759 0.423534 O\n0.018738 0.274371 0.481168 O\n0.981262 0.725629 0.518832 O\n0.242395 0.433411 0.658593 O\n0.757605 0.566589 0.341407 O\n0.880259 0.069071 0.763931 O\n0.119741 0.930929 0.236069 O\n0.911632 0.673908 0.828368 O\n0.088368 0.326092 0.171632 O\n0.631627 0.811287 0.025714 O\n0.368373 0.188713 0.974286 O\n0.460584 0.732964 0.808011 O\n0.539416 0.267036 0.191989 O\n",
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"formula_full": "Na4 Co2 P4 O14",
"formula_reduced": "Na2CoP2O7",
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"spacegroup": 2
},
{
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"created_at": "2022-09-04T14:43:20.147585Z",
"structure_string": "Mg2 Al3 Si6\n1.0\n1.922972 7.462729 0.000000\n-1.922972 7.462729 0.000000\n0.000000 1.552896 6.341334\nMg Al Si\n2 3 6\ndirect\n0.172598 0.172598 0.072646 Mg\n0.827402 0.827402 0.927354 Mg\n0.910736 0.910736 0.446715 Al\n0.089264 0.089264 0.553285 Al\n0.000000 0.000000 0.000000 Al\n0.705230 0.705230 0.352477 Si\n0.294770 0.294770 0.647523 Si\n0.534447 0.534447 0.287049 Si\n0.465553 0.465553 0.712951 Si\n0.335770 0.335770 0.254255 Si\n0.664230 0.664230 0.745745 Si\n",
"nsites": 11,
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"elements": [
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"Si"
],
"chemical_system": "Al-Mg-Si",
"density": 2.7194597522650916,
"density_atomic": 0.06043818721835836,
"volume": 182.0041352375093,
"volume_molar": 9.96413201183961,
"formula_full": "Mg2 Al3 Si6",
"formula_reduced": "Mg2(AlSi2)3",
"formula_anonymous": "A2B3C6",
"energy": -44.20960814,
"energy_per_atom": -4.019055285454545,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.929000Z",
"spacegroup": 12
},
{
"id": "mp-1207129",
"created_at": "2022-09-04T14:43:20.148426Z",
"structure_string": "Nd2 Ni2 Sn1\n1.0\n-2.172555 2.916430 4.246927\n2.172555 -2.916430 4.246927\n2.172555 2.916430 -4.246927\nNd Ni Sn\n2 2 1\ndirect\n0.295808 0.795808 0.500000 Nd\n0.704192 0.204192 0.500000 Nd\n0.707981 0.500000 0.207981 Ni\n0.292019 0.500000 0.792019 Ni\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 5,
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"elements": [
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],
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"density": 8.092903547871211,
"density_atomic": 0.04645290519518267,
"volume": 107.63589443956924,
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"formula_full": "Nd2 Ni2 Sn1",
"formula_reduced": "Nd2Ni2Sn",
"formula_anonymous": "AB2C2",
"energy": -27.70654845,
"energy_per_atom": -5.54130969,
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"total_magnetization": 3.23e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.025000Z",
"spacegroup": 71
},
{
"id": "mp-1184268",
"created_at": "2022-09-04T14:43:20.153175Z",
"structure_string": "Ga3 Hg1\n1.0\n-2.121366 2.121366 4.644067\n2.121366 -2.121366 4.644067\n2.121366 2.121366 -4.644067\nGa Hg\n3 1\ndirect\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ga-Hg",
"density": 8.139316243171658,
"density_atomic": 0.04784871900163074,
"volume": 83.59680433375186,
"volume_molar": 12.585793069600792,
"formula_full": "Ga3 Hg1",
"formula_reduced": "Ga3Hg",
"formula_anonymous": "AB3",
"energy": -9.08795308,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0004952,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.486000Z",
"spacegroup": 139
},
{
"id": "mp-1177939",
"created_at": "2022-09-04T14:43:20.156604Z",
"structure_string": "Li2 Mn1 P2 O8\n1.0\n4.893519 -0.012908 -0.054549\n0.434579 6.769325 0.286604\n-1.998909 -1.564189 4.467702\nLi Mn P O\n2 1 2 8\ndirect\n0.213528 0.159278 0.714944 Li\n0.786472 0.840722 0.285056 Li\n0.500000 0.500000 0.500000 Mn\n0.134062 0.727438 0.868602 P\n0.865938 0.272562 0.131398 P\n0.109114 0.880879 0.698461 O\n0.250572 0.520022 0.714705 O\n0.180297 0.332883 0.148766 O\n0.352765 0.790983 0.194203 O\n0.647235 0.209017 0.805797 O\n0.819703 0.667117 0.851234 O\n0.749428 0.479978 0.285295 O\n0.890886 0.119121 0.301539 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.87373860451767,
"density_atomic": 0.08694402210072802,
"volume": 149.52149309286608,
"volume_molar": 6.92645752346621,
"formula_full": "Li2 Mn1 P2 O8",
"formula_reduced": "Li2Mn(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -94.90101197,
"energy_per_atom": -7.300077843846154,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.454000Z",
"spacegroup": 2
},
{
"id": "mp-1093831",
"created_at": "2022-09-04T14:43:20.169803Z",
"structure_string": "Zr1 Cu1 Rh2\n1.0\n-4.638133 5.485860 7.946070\n4.638133 -5.485860 7.946070\n4.638133 5.485860 -7.946070\nZr Cu Rh\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Cu\n0.000000 0.264576 0.264576 Rh\n0.000000 0.735424 0.735424 Rh\n",
"nsites": 4,
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"elements": [
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"Cu",
"Rh"
],
"chemical_system": "Cu-Rh-Zr",
"density": 0.7403748202177675,
"density_atomic": 0.004946063585215971,
"volume": 808.7239339090177,
"volume_molar": 121.75623414952604,
"formula_full": "Zr1 Cu1 Rh2",
"formula_reduced": "ZrCuRh2",
"formula_anonymous": "ABC2",
"energy": -18.48782829,
"energy_per_atom": -4.6219570725,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:13.847000Z",
"spacegroup": 71
},
{
"id": "mp-715035",
"created_at": "2022-09-04T14:43:22.444095Z",
"structure_string": "V16 O32\n1.0\n7.748583 0.000000 0.000000\n0.000000 8.571634 0.000000\n0.000000 0.000000 8.650683\nV O\n16 32\ndirect\n0.750000 0.512571 0.049972 V\n0.998430 0.298753 0.243197 V\n0.498430 0.701247 0.243197 V\n0.500000 0.000000 0.943033 V\n0.001570 0.701247 0.243197 V\n0.250000 0.487429 0.049972 V\n0.000000 0.000000 0.943033 V\n0.501570 0.298753 0.243197 V\n0.750000 0.800830 0.740718 V\n0.250000 0.786934 0.753085 V\n0.750000 0.502704 0.442870 V\n0.000000 0.000000 0.540617 V\n0.250000 0.199170 0.740718 V\n0.500000 0.000000 0.540617 V\n0.750000 0.213066 0.753085 V\n0.250000 0.497296 0.442870 V\n0.500000 0.500000 0.400252 O\n0.506177 0.151320 0.747740 O\n0.750000 0.996209 0.596224 O\n0.993823 0.151320 0.747740 O\n0.250000 0.003791 0.596224 O\n0.500000 0.500000 0.101915 O\n0.250000 0.005639 0.893818 O\n0.750000 0.652251 0.247387 O\n0.006177 0.848680 0.747740 O\n0.250000 0.347749 0.247387 O\n0.750000 0.351041 0.250998 O\n0.000000 0.500000 0.400252 O\n0.000000 0.500000 0.101915 O\n0.493823 0.848680 0.747740 O\n0.250000 0.648959 0.250998 O\n0.750000 0.994361 0.893818 O\n0.750000 0.660360 0.598308 O\n0.250000 0.344524 0.913618 O\n0.750000 0.334445 0.910385 O\n0.999384 0.155657 0.417932 O\n0.250000 0.339640 0.598308 O\n0.501140 0.161138 0.099831 O\n0.001140 0.838862 0.099831 O\n0.498860 0.838862 0.099831 O\n0.250000 0.665555 0.910385 O\n0.000616 0.844343 0.417932 O\n0.750000 0.334167 0.599937 O\n0.499384 0.844343 0.417932 O\n0.500616 0.155657 0.417932 O\n0.998860 0.161138 0.099831 O\n0.750000 0.655476 0.913618 O\n0.250000 0.665833 0.599937 O\n",
"nsites": 48,
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"elements": [
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"chemical_system": "O-V",
"density": 3.8352914826723827,
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"volume": 574.5612148344292,
"volume_molar": 7.208517731186525,
"formula_full": "V16 O32",
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"formula_anonymous": "AB2",
"energy": -419.96143069,
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"updated_at": "2021-11-28T01:36:19.227000Z",
"spacegroup": 28
},
{
"id": "mp-1177776",
"created_at": "2022-09-04T14:44:05.091382Z",
"structure_string": "Li4 V2 Fe2 P8 O28\n1.0\n8.245852 0.000000 0.000000\n0.000000 7.039463 0.000000\n0.000000 3.165750 9.234636\nLi V Fe P O\n4 2 2 8 28\ndirect\n0.863641 0.677061 0.912158 Li\n0.363458 0.322477 0.587701 Li\n0.863458 0.677523 0.412299 Li\n0.363641 0.322939 0.087842 Li\n0.999177 0.271490 0.607782 V\n0.499177 0.728510 0.392218 V\n0.499108 0.731497 0.891498 Fe\n0.999108 0.268503 0.108502 Fe\n0.180267 0.522243 0.800178 P\n0.783414 0.085542 0.894318 P\n0.283863 0.914733 0.605767 P\n0.680312 0.478589 0.700422 P\n0.180312 0.521411 0.299578 P\n0.783863 0.085267 0.394233 P\n0.283414 0.914458 0.105682 P\n0.680267 0.477757 0.199822 P\n0.323919 0.852908 0.973889 O\n0.694055 0.883443 0.934954 O\n0.037372 0.482453 0.906100 O\n0.345320 0.506956 0.876565 O\n0.678480 0.605799 0.801518 O\n0.433822 0.916731 0.699007 O\n0.153288 0.753641 0.702532 O\n0.652961 0.246122 0.797320 O\n0.933635 0.081104 0.802363 O\n0.179114 0.394705 0.698826 O\n0.843964 0.494663 0.623275 O\n0.537370 0.517421 0.593967 O\n0.323063 0.851795 0.474141 O\n0.695977 0.884322 0.435599 O\n0.195977 0.115678 0.564401 O\n0.823063 0.148205 0.525859 O\n0.037370 0.482579 0.406033 O\n0.343964 0.505337 0.376725 O\n0.679114 0.605295 0.301174 O\n0.433635 0.918896 0.197637 O\n0.152961 0.753878 0.202680 O\n0.653288 0.246359 0.297468 O\n0.933822 0.083269 0.300993 O\n0.178480 0.394201 0.198482 O\n0.845320 0.493044 0.123435 O\n0.537372 0.517547 0.093900 O\n0.194055 0.116557 0.065046 O\n0.823919 0.147092 0.026111 O\n",
"nsites": 44,
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"density_atomic": 0.08208387090137209,
"volume": 536.0370986020898,
"volume_molar": 7.336570137190418,
"formula_full": "Li4 V2 Fe2 P8 O28",
"formula_reduced": "Li2VFe(P2O7)2",
"formula_anonymous": "ABC2D4E14",
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"updated_at": "2021-11-28T01:36:23.006000Z",
"spacegroup": 4
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{
"id": "mp-1097043",
"created_at": "2022-09-04T14:44:05.117461Z",
"structure_string": "Li2 Fe2 F6\n1.0\n-2.825592 2.825592 3.909605\n2.825592 -2.825592 3.909605\n2.825592 2.825592 -3.909605\nLi Fe F\n2 2 6\ndirect\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.839185 0.660815 0.500000 F\n0.660815 0.160815 0.821630 F\n0.339185 0.839185 0.178370 F\n0.160815 0.339185 0.500000 F\n0.250000 0.250000 0.000000 F\n0.750000 0.750000 0.000000 F\n",
"nsites": 10,
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],
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"volume": 124.85667848041922,
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"formula_full": "Li2 Fe2 F6",
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"energy": -58.664206500000006,
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"spacegroup": 140
},
{
"id": "mp-1227123",
"created_at": "2022-09-04T14:44:11.505275Z",
"structure_string": "Ca2 La2 Fe2 O8\n1.0\n2.756431 -6.201481 0.000000\n2.756431 6.201481 0.000000\n0.000000 0.000000 5.507384\nCa La Fe O\n2 2 2 8\ndirect\n0.895409 0.104591 0.250000 Ca\n0.104591 0.895409 0.750000 Ca\n0.391758 0.608242 0.750000 La\n0.608242 0.391758 0.250000 La\n0.245826 0.754174 0.250000 Fe\n0.754174 0.245826 0.750000 Fe\n0.079601 0.920399 0.250000 O\n0.577658 0.422342 0.750000 O\n0.422342 0.577658 0.250000 O\n0.920399 0.079601 0.750000 O\n0.535718 0.029214 0.032609 O\n0.970786 0.464282 0.467391 O\n0.464282 0.970786 0.532609 O\n0.029214 0.535718 0.967391 O\n",
"nsites": 14,
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"formula_full": "Ca2 La2 Fe2 O8",
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{
"id": "mp-1174167",
"created_at": "2022-09-04T14:44:11.508914Z",
"structure_string": "Li5 Mn2 Co1 O8\n1.0\n1.448022 2.660692 0.000000\n-1.448022 2.660692 0.000000\n0.000000 2.599539 20.045062\nLi Mn Co O\n5 2 1 8\ndirect\n0.876034 0.876034 0.883073 Li\n0.123966 0.123966 0.116927 Li\n0.373941 0.373941 0.377367 Li\n0.626059 0.626059 0.622633 Li\n0.500000 0.500000 0.000000 Li\n0.252486 0.252486 0.749487 Mn\n0.747514 0.747514 0.250513 Mn\n0.000000 0.000000 0.500000 Co\n0.583157 0.583157 0.803045 O\n0.814832 0.814832 0.063402 O\n0.083755 0.083755 0.307892 O\n0.312548 0.312548 0.556633 O\n0.185168 0.185168 0.936598 O\n0.416843 0.416843 0.196955 O\n0.687452 0.687452 0.443367 O\n0.916245 0.916245 0.692108 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.564001619122106,
"density_atomic": 0.1035888040507238,
"volume": 154.45684643839851,
"volume_molar": 5.813505441235877,
"formula_full": "Li5 Mn2 Co1 O8",
"formula_reduced": "Li5Mn2CoO8",
"formula_anonymous": "AB2C5D8",
"energy": -102.1441517,
"energy_per_atom": -6.38400948125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.6741517,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4400121,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.617000Z",
"spacegroup": 12
},
{
"id": "mp-756012",
"created_at": "2022-09-04T14:44:05.060125Z",
"structure_string": "Li2 V2 F8\n1.0\n3.036347 5.387542 0.000000\n-3.036347 5.387542 0.000000\n0.000000 1.853157 4.773888\nLi V F\n2 2 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.149677 0.850323 0.250000 V\n0.850323 0.149677 0.750000 V\n0.789515 0.008414 0.173779 F\n0.207763 0.542840 0.187305 F\n0.008414 0.789515 0.673779 F\n0.542840 0.207763 0.687305 F\n0.792237 0.457160 0.812695 F\n0.210485 0.991586 0.826221 F\n0.457160 0.792237 0.312695 F\n0.991586 0.210485 0.326221 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.846675046750472,
"density_atomic": 0.07683108275355544,
"volume": 156.186787559553,
"volume_molar": 7.838156829465375,
"formula_full": "Li2 V2 F8",
"formula_reduced": "LiVF4",
"formula_anonymous": "ABC4",
"energy": -75.02311242,
"energy_per_atom": -6.251926035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.92711242,
"band_gap": 2.4243,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.999963,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.259000Z",
"spacegroup": 15
}
]
}