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{
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"results": [
{
"id": "mp-768697",
"created_at": "2022-09-04T14:42:14.861836Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n5.116681 0.000000 0.000000\n-0.029547 6.237034 0.000000\n-1.238175 -0.285238 16.623943\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.755988 0.967068 0.130701 Li\n0.242380 0.472427 0.369018 Li\n0.753714 0.528008 0.630820 Li\n0.247795 0.468835 0.871393 Li\n0.206144 0.254075 0.164678 Mn\n0.794385 0.761864 0.335364 Mn\n0.206181 0.247693 0.664685 Mn\n0.794136 0.747112 0.835090 Mn\n0.276561 0.751465 0.212658 P\n0.723546 0.253012 0.287448 P\n0.276300 0.744244 0.713153 P\n0.723849 0.251938 0.786829 P\n0.289598 0.245365 0.024794 C\n0.710635 0.736503 0.474740 C\n0.290036 0.260813 0.524817 C\n0.709112 0.751231 0.974916 C\n0.054408 0.246783 0.052126 O\n0.660452 0.763124 0.046092 O\n0.471160 0.229243 0.085882 O\n0.174850 0.942786 0.161311 O\n0.207947 0.556752 0.156907 O\n0.856645 0.233964 0.207594 O\n0.578215 0.773520 0.232483 O\n0.422103 0.273043 0.267648 O\n0.143127 0.739661 0.292398 O\n0.791744 0.064355 0.343593 O\n0.826893 0.449580 0.338342 O\n0.528485 0.735892 0.413459 O\n0.336950 0.277031 0.453955 O\n0.945190 0.754223 0.447911 O\n0.055790 0.240956 0.552053 O\n0.662404 0.722412 0.545929 O\n0.472366 0.262345 0.586263 O\n0.207257 0.944824 0.665050 O\n0.175747 0.557822 0.655138 O\n0.858079 0.264570 0.707090 O\n0.577613 0.719683 0.732511 O\n0.422862 0.277567 0.767346 O\n0.142440 0.732262 0.792959 O\n0.791313 0.050969 0.834796 O\n0.825546 0.438123 0.844958 O\n0.527853 0.731466 0.913599 O\n0.338133 0.262399 0.953883 O\n0.944068 0.760620 0.947624 O\n",
"nsites": 44,
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"elements": [
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],
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"density_atomic": 0.08293773717692626,
"volume": 530.5184527296344,
"volume_molar": 7.261038177534693,
"formula_full": "Li4 Mn4 P4 C4 O28",
"formula_reduced": "LiMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -337.40988425,
"energy_per_atom": -7.668406460227273,
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"updated_at": "2021-11-28T01:35:41.272000Z",
"spacegroup": 1
},
{
"id": "mp-1220490",
"created_at": "2022-09-04T14:42:15.784166Z",
"structure_string": "Rb8 Sn2 Se8 O8\n1.0\n8.632865 0.026909 0.866173\n-2.302940 7.954688 -3.595345\n1.699469 0.472959 11.273488\nRb Sn Se O\n8 2 8 8\ndirect\n0.483564 0.811310 0.261579 Rb\n0.516436 0.188690 0.738421 Rb\n0.101800 0.861055 0.531110 Rb\n0.898200 0.138945 0.468890 Rb\n0.819186 0.614439 0.002257 Rb\n0.180814 0.385561 0.997743 Rb\n0.799537 0.038869 0.859472 Rb\n0.200463 0.961131 0.140528 Rb\n0.643809 0.328599 0.256132 Sn\n0.356191 0.671401 0.743868 Sn\n0.798782 0.636710 0.341121 Se\n0.201218 0.363290 0.658879 Se\n0.892885 0.178559 0.188292 Se\n0.107115 0.821441 0.811708 Se\n0.452996 0.248558 0.459157 Se\n0.547004 0.751442 0.540843 Se\n0.504854 0.291151 0.074219 Se\n0.495146 0.708849 0.925781 Se\n0.994621 0.610822 0.196128 O\n0.005379 0.389178 0.803872 O\n0.691253 0.930998 0.611923 O\n0.308747 0.069002 0.388078 O\n0.822388 0.977016 0.199582 O\n0.177612 0.022984 0.800418 O\n0.142083 0.708685 0.247833 O\n0.857917 0.291315 0.752167 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
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"Se",
"O"
],
"chemical_system": "O-Rb-Se-Sn",
"density": 3.593388473517527,
"density_atomic": 0.03347361882013,
"volume": 776.7310770822426,
"volume_molar": 17.99070722636798,
"formula_full": "Rb8 Sn2 Se8 O8",
"formula_reduced": "Rb4Sn(SeO)4",
"formula_anonymous": "AB4C4D4",
"energy": -105.89420417,
"energy_per_atom": -4.072854006538462,
"energy_above_hull": null,
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"band_gap": 0.5813000000000001,
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"updated_at": "2021-11-28T01:35:45.298000Z",
"spacegroup": 2
},
{
"id": "mp-865906",
"created_at": "2022-09-04T14:42:15.801729Z",
"structure_string": "Yb1 Pm1 Pd2\n1.0\n0.000000 3.534764 3.534764\n3.534764 0.000000 3.534764\n3.534764 3.534764 0.000000\nYb Pm Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Pm\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 4,
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"elements": [
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"Pd"
],
"chemical_system": "Pd-Pm-Yb",
"density": 9.980083994151876,
"density_atomic": 0.045284411264448016,
"volume": 88.33061727668587,
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"formula_full": "Yb1 Pm1 Pd2",
"formula_reduced": "YbPmPd2",
"formula_anonymous": "ABC2",
"energy": -20.02482364,
"energy_per_atom": -5.00620591,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.243000Z",
"spacegroup": 225
},
{
"id": "mp-1212797",
"created_at": "2022-09-04T14:42:15.803735Z",
"structure_string": "Eu4 Ti3 O10\n1.0\n-1.969714 1.969714 13.963170\n1.969714 -1.969714 13.963170\n1.969714 1.969714 -13.963170\nEu Ti O\n4 3 10\ndirect\n0.298285 0.298285 0.000000 Eu\n0.701715 0.701715 0.000000 Eu\n0.431943 0.431943 0.000000 Eu\n0.568057 0.568057 0.000000 Eu\n0.140741 0.140741 0.000000 Ti\n0.859259 0.859259 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.212080 0.212080 0.000000 O\n0.787920 0.787920 0.000000 O\n0.639972 0.139972 0.500000 O\n0.360028 0.860028 0.500000 O\n0.139972 0.639972 0.500000 O\n0.860028 0.360028 0.500000 O\n0.069996 0.069996 0.000000 O\n0.930004 0.930004 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 17,
"nelements": 3,
"elements": [
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"Ti",
"O"
],
"chemical_system": "Eu-O-Ti",
"density": 6.984447591180139,
"density_atomic": 0.07845101395148053,
"volume": 216.6957333465946,
"volume_molar": 7.676307107674226,
"formula_full": "Eu4 Ti3 O10",
"formula_reduced": "Eu4Ti3O10",
"formula_anonymous": "A3B4C10",
"energy": -174.02967992,
"energy_per_atom": -10.237039995294118,
"energy_above_hull": null,
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"energy_uncorrected": -167.15967992,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.410000Z",
"spacegroup": 139
},
{
"id": "mp-1224845",
"created_at": "2022-09-04T14:42:15.817027Z",
"structure_string": "Ga2 Ag2 Se2 S2\n1.0\n-2.935129 2.988190 5.464828\n2.935129 -2.988190 5.464828\n2.935129 2.988190 -5.464828\nGa Ag Se S\n2 2 2 2\ndirect\n0.131513 0.381513 0.750000 Ga\n0.368487 0.118487 0.250000 Ga\n0.633866 0.883866 0.750000 Ag\n0.866134 0.616134 0.250000 Ag\n0.250000 0.030155 0.780155 Se\n0.750000 0.469845 0.719845 Se\n0.459988 0.750000 0.209988 S\n0.040012 0.250000 0.290012 S\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ga",
"Ag",
"Se",
"S"
],
"chemical_system": "Ag-Ga-S-Se",
"density": 4.999515362109433,
"density_atomic": 0.04172708982075154,
"volume": 191.7219732879975,
"volume_molar": 14.432208874066013,
"formula_full": "Ga2 Ag2 Se2 S2",
"formula_reduced": "GaAgSeS",
"formula_anonymous": "ABCD",
"energy": -32.72970943,
"energy_per_atom": -4.09121367875,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:41.160000Z",
"spacegroup": 24
},
{
"id": "mp-1402218",
"created_at": "2022-09-04T14:42:14.809158Z",
"structure_string": "Li5 Ni3 O5 F3\n1.0\n5.599384 0.000000 0.000000\n-0.036088 5.756131 0.000000\n-2.750934 -2.887854 4.459830\nLi Ni O F\n5 3 5 3\ndirect\n0.501069 0.000316 0.501651 Li\n0.996552 0.005846 0.003114 Li\n0.997800 0.485750 0.012233 Li\n0.990318 0.010199 0.479853 Li\n0.508640 0.492332 0.004048 Li\n0.506503 0.005628 0.001405 Ni\n0.519184 0.484839 0.534418 Ni\n0.000149 0.500929 0.499033 Ni\n0.747959 0.254312 0.993904 O\n0.261940 0.258989 0.536413 O\n0.758632 0.285064 0.502887 O\n0.243027 0.715631 0.496950 O\n0.734892 0.741458 0.459507 O\n0.278591 0.223293 0.066697 F\n0.722826 0.776186 0.936462 F\n0.231917 0.759231 0.971426 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 4.017549533858187,
"density_atomic": 0.11130912195523997,
"volume": 143.74383445800586,
"volume_molar": 5.41028502805156,
"formula_full": "Li5 Ni3 O5 F3",
"formula_reduced": "Li5Ni3O5F3",
"formula_anonymous": "A3B3C5D5",
"energy": -84.9988293,
"energy_per_atom": -5.31242683125,
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"updated_at": "2021-11-28T01:35:40.389000Z",
"spacegroup": 1
},
{
"id": "mp-1218408",
"created_at": "2022-09-04T14:42:14.811042Z",
"structure_string": "Sr2 Ca6 Mn4 O16\n1.0\n-3.775593 3.775582 0.000007\n-3.775601 -3.775589 0.000015\n-3.775634 -0.000018 12.096583\nSr Ca Mn O\n2 6 4 16\ndirect\n0.427006 0.927003 0.145999 Sr\n0.927005 0.427002 0.146001 Sr\n0.176778 0.176780 0.646432 Ca\n0.676780 0.676777 0.646430 Ca\n0.320246 0.320247 0.359493 Ca\n0.820245 0.820245 0.359496 Ca\n0.073497 0.573499 0.852987 Ca\n0.573500 0.073496 0.852985 Ca\n0.002521 0.002513 0.995001 Mn\n0.247970 0.747981 0.504019 Mn\n0.502519 0.502513 0.995002 Mn\n0.747971 0.247977 0.504020 Mn\n0.327908 0.827912 0.344211 O\n0.827901 0.327907 0.344212 O\n0.082816 0.082816 0.834451 O\n0.582816 0.582819 0.834450 O\n0.419249 0.419245 0.161454 O\n0.919247 0.919244 0.161457 O\n0.167592 0.667596 0.664717 O\n0.667596 0.167596 0.664716 O\n0.498551 0.998548 0.502896 O\n0.998554 0.498550 0.502894 O\n0.998557 0.998558 0.502896 O\n0.498558 0.498560 0.502898 O\n0.753654 0.753654 0.992720 O\n0.253657 0.253655 0.992721 O\n0.253656 0.753654 0.992720 O\n0.753652 0.253653 0.992721 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.292241181865616,
"density_atomic": 0.08118873581257785,
"volume": 344.87542785045076,
"volume_molar": 7.41745846850228,
"formula_full": "Sr2 Ca6 Mn4 O16",
"formula_reduced": "SrCa3Mn2O8",
"formula_anonymous": "AB2C3D8",
"energy": -207.40581318,
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"updated_at": "2021-11-28T01:35:37.346000Z",
"spacegroup": 99
},
{
"id": "mp-1221618",
"created_at": "2022-09-04T14:42:14.833085Z",
"structure_string": "Mn1 Be4 Al1\n1.0\n0.000000 3.036510 3.036510\n3.036510 0.000000 3.036510\n3.036510 3.036510 0.000000\nMn Be Al\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.626583 0.626583 0.120251 Be\n0.626583 0.120251 0.626583 Be\n0.120251 0.626583 0.626583 Be\n0.626583 0.626583 0.626583 Be\n0.250000 0.250000 0.250000 Al\n",
"nsites": 6,
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"elements": [
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"Be",
"Al"
],
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"density": 3.498326326862495,
"density_atomic": 0.10715121689709844,
"volume": 55.9956309760069,
"volume_molar": 5.620226194708829,
"formula_full": "Mn1 Be4 Al1",
"formula_reduced": "MnBe4Al",
"formula_anonymous": "ABC4",
"energy": -28.89366532,
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"updated_at": "2021-11-28T01:35:42.616000Z",
"spacegroup": 216
},
{
"id": "mp-1178001",
"created_at": "2022-09-04T14:42:14.843929Z",
"structure_string": "Li8 Cr4 O8\n1.0\n3.680173 2.955556 0.000055\n0.000006 -2.955383 9.778357\n3.680173 -2.955557 -0.000050\nLi Cr O\n8 4 8\ndirect\n0.608442 0.216885 0.891559 Li\n0.108439 0.216879 0.391562 Li\n0.858438 0.716878 0.141561 Li\n0.358441 0.716884 0.641559 Li\n0.641558 0.283115 0.358442 Li\n0.141561 0.283121 0.858439 Li\n0.891559 0.783115 0.608443 Li\n0.391562 0.783122 0.108439 Li\n0.500013 0.000001 0.500014 Cr\n0.749979 0.499999 0.749977 Cr\n0.000018 0.000001 0.000021 Cr\n0.249984 0.500000 0.249980 Cr\n0.427498 0.354975 0.072502 O\n0.927484 0.354976 0.572512 O\n0.677488 0.854978 0.322516 O\n0.177499 0.854979 0.822502 O\n0.822503 0.145025 0.177499 O\n0.322517 0.145024 0.677489 O\n0.072502 0.645022 0.427499 O\n0.572513 0.645022 0.927484 O\n",
"nsites": 20,
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"elements": [
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"density": 3.0562127105717107,
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"volume": 212.71872288928233,
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"formula_full": "Li8 Cr4 O8",
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"spacegroup": 71
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{
"id": "mp-1100894",
"created_at": "2022-09-04T14:42:14.852910Z",
"structure_string": "Y2 Th8 O19\n1.0\n3.781982 0.000000 0.000000\n0.000000 4.052278 0.000000\n0.000000 0.000000 27.521479\nY Th O\n2 8 19\ndirect\n0.000000 0.500000 0.005410 Y\n0.500000 0.000000 0.895320 Y\n0.000000 0.500000 0.801194 Th\n0.500000 0.000000 0.701103 Th\n0.000000 0.500000 0.600243 Th\n0.500000 0.000000 0.499910 Th\n0.000000 0.500000 0.399579 Th\n0.500000 0.000000 0.299024 Th\n0.000000 0.500000 0.198629 Th\n0.500000 0.000000 0.095955 Th\n0.000000 0.000000 0.751427 O\n0.500000 0.500000 0.649555 O\n0.000000 0.000000 0.549560 O\n0.500000 0.500000 0.449171 O\n0.000000 0.000000 0.348562 O\n0.500000 0.500000 0.248733 O\n0.000000 0.000000 0.145062 O\n0.500000 0.500000 0.049918 O\n0.500000 0.500000 0.150809 O\n0.000000 0.000000 0.043842 O\n0.500000 0.500000 0.953384 O\n0.500000 0.500000 0.848987 O\n0.000000 0.000000 0.857524 O\n0.500000 0.500000 0.751679 O\n0.000000 0.000000 0.652660 O\n0.500000 0.500000 0.551587 O\n0.000000 0.000000 0.451339 O\n0.500000 0.500000 0.351134 O\n0.000000 0.000000 0.250145 O\n",
"nsites": 29,
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"elements": [
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],
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"density": 9.204974904193872,
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"volume": 421.78434698668093,
"volume_molar": 8.758774854891293,
"formula_full": "Y2 Th8 O19",
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"energy": -288.45897877,
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"updated_at": "2021-11-28T01:35:45.016000Z",
"spacegroup": 25
},
{
"id": "mp-697754",
"created_at": "2022-09-04T14:42:14.858498Z",
"structure_string": "Li8 V4 P16 O48\n1.0\n10.294179 0.000000 0.000000\n0.000000 9.252702 0.000000\n0.000000 0.305081 9.471293\nLi V P O\n8 4 16 48\ndirect\n0.825748 0.603005 0.998999 Li\n0.174252 0.396995 0.001001 Li\n0.325748 0.396995 0.501001 Li\n0.177359 0.102645 0.997074 Li\n0.674252 0.603005 0.498999 Li\n0.822641 0.897355 0.002926 Li\n0.677359 0.897355 0.502926 Li\n0.322641 0.102645 0.497074 Li\n0.803620 0.253090 0.982797 V\n0.303620 0.746910 0.517203 V\n0.696380 0.253090 0.482797 V\n0.196380 0.746910 0.017203 V\n0.025965 0.759879 0.731932 P\n0.887417 0.049457 0.704799 P\n0.112583 0.950543 0.295201 P\n0.525965 0.240121 0.768068 P\n0.102702 0.268978 0.696535 P\n0.104959 0.519052 0.298352 P\n0.474035 0.759879 0.231932 P\n0.397298 0.268978 0.196535 P\n0.612583 0.049457 0.204799 P\n0.387417 0.950543 0.795201 P\n0.895041 0.480948 0.701648 P\n0.602702 0.731022 0.803465 P\n0.604959 0.480948 0.201648 P\n0.897298 0.731022 0.303465 P\n0.974035 0.240121 0.268068 P\n0.395041 0.519052 0.798352 P\n0.123012 0.551806 0.141925 O\n0.962723 0.576363 0.345030 O\n0.037277 0.423637 0.654970 O\n0.373727 0.938926 0.637513 O\n0.873727 0.061074 0.862487 O\n0.978961 0.245598 0.109100 O\n0.582673 0.650405 0.172650 O\n0.230805 0.940857 0.389468 O\n0.152701 0.737230 0.661951 O\n0.209973 0.562188 0.399544 O\n0.269195 0.940857 0.889468 O\n0.964457 0.906366 0.667057 O\n0.876988 0.448194 0.858075 O\n0.347299 0.737230 0.161951 O\n0.126273 0.938926 0.137513 O\n0.769195 0.059143 0.610532 O\n0.417327 0.349595 0.827350 O\n0.730805 0.059143 0.110532 O\n0.621629 0.746631 0.647252 O\n0.917327 0.650405 0.672650 O\n0.985807 0.168437 0.642418 O\n0.478961 0.754402 0.390900 O\n0.652701 0.262770 0.838049 O\n0.626273 0.061074 0.362487 O\n0.709973 0.437812 0.100456 O\n0.521039 0.245598 0.609100 O\n0.485807 0.831563 0.857582 O\n0.783008 0.750904 0.398942 O\n0.716992 0.750904 0.898942 O\n0.378371 0.253369 0.352748 O\n0.623012 0.448194 0.358075 O\n0.216992 0.249096 0.601058 O\n0.878371 0.746631 0.147252 O\n0.082673 0.349595 0.327350 O\n0.535543 0.906366 0.167057 O\n0.290027 0.562188 0.899544 O\n0.514193 0.168437 0.142418 O\n0.847299 0.262770 0.338049 O\n0.464457 0.093634 0.832943 O\n0.283008 0.249096 0.101058 O\n0.537277 0.576363 0.845030 O\n0.035543 0.093634 0.332943 O\n0.014193 0.831563 0.357582 O\n0.021039 0.754402 0.890900 O\n0.462723 0.423637 0.154970 O\n0.376988 0.551806 0.641925 O\n0.121629 0.253369 0.852748 O\n0.790027 0.437812 0.600456 O\n",
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"P",
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],
"chemical_system": "Li-O-P-V",
"density": 2.8030790669113124,
"density_atomic": 0.08424497959947225,
"volume": 902.1309087061148,
"volume_molar": 7.148367521282806,
"formula_full": "Li8 V4 P16 O48",
"formula_reduced": "Li2V(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -576.5726264799999,
"energy_per_atom": -7.58648192736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -536.79662648,
"band_gap": 3.0199,
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"is_magnetic": true,
"total_magnetization": 12.0022048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.097000Z",
"spacegroup": 14
},
{
"id": "mp-1205865",
"created_at": "2022-09-04T14:42:14.867280Z",
"structure_string": "Rb2 Na1 Pd1 F6\n1.0\n-3.049413 3.049413 4.500412\n3.049413 -3.049413 4.500412\n3.049413 3.049413 -4.500412\nRb Na Pd F\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Pd\n0.231526 0.231526 0.463052 F\n0.768474 0.768474 0.536948 F\n0.231526 0.768474 0.000000 F\n0.768474 0.231526 0.000000 F\n0.246149 0.246149 0.000000 F\n0.753851 0.753851 0.000000 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Pd",
"F"
],
"chemical_system": "F-Na-Pd-Rb",
"density": 4.11014160426255,
"density_atomic": 0.05973862741559862,
"volume": 167.39587822181625,
"volume_molar": 10.080815412955959,
"formula_full": "Rb2 Na1 Pd1 F6",
"formula_reduced": "Rb2NaPdF6",
"formula_anonymous": "ABC2D6",
"energy": -45.01113445,
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"energy_above_hull": null,
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"energy_uncorrected": -42.23913445,
"band_gap": 0.5886,
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"total_magnetization": 1.0004136,
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"updated_at": "2021-11-28T01:35:37.285000Z",
"spacegroup": 139
}
]
}