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{
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{
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"structure_string": "Li2 Fe2 P2 H4 O10\n1.0\n-0.002590 0.002940 4.700013\n5.723590 -0.022955 -0.003759\n-0.032317 8.071999 0.005473\nLi Fe P H O\n2 2 2 4 10\ndirect\n0.088623 0.002317 0.438756 Li\n0.588737 0.498241 0.561167 Li\n0.513660 0.498927 0.023047 Fe\n0.014523 0.000968 0.977109 Fe\n0.591478 0.997531 0.226863 P\n0.091073 0.502471 0.773147 P\n0.579700 0.137901 0.785483 H\n0.077331 0.362073 0.213785 H\n0.070165 0.633415 0.211643 H\n0.569843 0.866703 0.788759 H\n0.262764 0.000702 0.213827 O\n0.762342 0.498736 0.786288 O\n0.684478 0.004391 0.408654 O\n0.184862 0.495618 0.591368 O\n0.702098 0.999153 0.776252 O\n0.201114 0.500268 0.223388 O\n0.726675 0.207419 0.126727 O\n0.225661 0.293226 0.873644 O\n0.217833 0.724307 0.865124 O\n0.718237 0.775633 0.134966 O\n",
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{
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{
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"structure_string": "Np8 S12\n1.0\n3.875668 0.000000 0.000000\n0.000000 10.345053 0.000000\n0.000000 0.000000 10.526151\nNp S\n8 12\ndirect\n0.250000 0.316609 0.992490 Np\n0.750000 0.683391 0.007510 Np\n0.750000 0.816609 0.507510 Np\n0.250000 0.183391 0.492490 Np\n0.250000 0.507906 0.313410 Np\n0.750000 0.492094 0.686590 Np\n0.750000 0.007906 0.186590 Np\n0.250000 0.992094 0.813410 Np\n0.250000 0.869075 0.051027 S\n0.750000 0.130925 0.948973 S\n0.750000 0.369075 0.448973 S\n0.250000 0.630925 0.551027 S\n0.250000 0.555021 0.875170 S\n0.750000 0.444979 0.124830 S\n0.750000 0.055021 0.624830 S\n0.250000 0.944979 0.375170 S\n0.250000 0.202964 0.228457 S\n0.750000 0.797036 0.771543 S\n0.750000 0.702964 0.271543 S\n0.250000 0.297036 0.728457 S\n",
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{
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"structure_string": "Mg2 Cr2 P4 O14\n1.0\n6.284500 -0.246664 1.024858\n0.786774 5.857419 2.534111\n0.725235 -0.507366 7.240089\nMg Cr P O\n2 2 4 14\ndirect\n0.925617 0.288458 0.186887 Mg\n0.074494 0.711657 0.813033 Mg\n0.686414 0.093086 0.779906 Cr\n0.313296 0.906861 0.220278 Cr\n0.175359 0.213390 0.764816 P\n0.824617 0.786602 0.235183 P\n0.620895 0.638115 0.681905 P\n0.379203 0.361892 0.318053 P\n0.745706 0.624855 0.456725 O\n0.254554 0.374999 0.543312 O\n0.017360 0.055243 0.759810 O\n0.982501 0.944913 0.240109 O\n0.609512 0.265053 0.330111 O\n0.390612 0.734965 0.669704 O\n0.359335 0.600671 0.188060 O\n0.640606 0.399353 0.812008 O\n0.937441 0.627579 0.116846 O\n0.062647 0.372517 0.883061 O\n0.637396 0.927050 0.150575 O\n0.362415 0.072738 0.849593 O\n0.236962 0.214348 0.274711 O\n0.763059 0.785658 0.725314 O\n",
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{
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"structure_string": "Mn4 P8 O26\n1.0\n3.102200 6.325792 0.000000\n-3.102200 6.325792 0.000000\n0.000000 6.000154 13.061222\nMn P O\n4 8 26\ndirect\n0.694268 0.750787 0.894192 Mn\n0.249213 0.305732 0.605808 Mn\n0.750787 0.694268 0.394192 Mn\n0.305732 0.249213 0.105808 Mn\n0.808458 0.144525 0.861810 P\n0.144525 0.808458 0.361810 P\n0.183290 0.242023 0.842858 P\n0.757977 0.816710 0.657142 P\n0.242023 0.183290 0.342858 P\n0.816710 0.757977 0.157142 P\n0.855475 0.191542 0.638190 P\n0.191542 0.855475 0.138190 P\n0.619693 0.316155 0.932838 O\n0.877255 0.881773 0.889438 O\n0.316155 0.619693 0.432838 O\n0.900084 0.924833 0.659882 O\n0.990427 0.438773 0.906786 O\n0.396624 0.061972 0.899676 O\n0.268563 0.336119 0.731636 O\n0.881773 0.877255 0.389438 O\n0.924833 0.900084 0.159882 O\n0.663881 0.731437 0.768364 O\n0.938028 0.603376 0.600324 O\n0.561227 0.009573 0.593214 O\n0.438773 0.990427 0.406786 O\n0.061972 0.396624 0.399676 O\n0.336119 0.268563 0.231636 O\n0.075167 0.099916 0.840118 O\n0.118227 0.122745 0.610562 O\n0.731437 0.663881 0.268364 O\n0.603376 0.938028 0.100324 O\n0.009573 0.561227 0.093214 O\n0.737078 0.262922 0.750000 O\n0.099916 0.075167 0.340118 O\n0.683845 0.380307 0.567162 O\n0.122745 0.118227 0.110562 O\n0.262922 0.737078 0.250000 O\n0.380307 0.683845 0.067162 O\n",
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{
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"structure_string": "Sr1 Sm1 Co4 O12\n1.0\n5.323690 0.000000 -0.000000\n0.000000 5.323690 -0.000000\n0.000000 0.000000 7.533727\nSr Sm Co O\n1 1 4 12\ndirect\n-0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sm\n-0.000000 0.500000 0.745989 Co\n-0.000000 0.500000 0.254011 Co\n0.500000 -0.000000 0.254011 Co\n0.500000 0.000000 0.745989 Co\n0.257068 0.257068 0.242109 O\n0.257068 0.257068 0.757891 O\n0.742932 0.742932 0.242109 O\n0.742932 0.742932 0.757891 O\n0.742932 0.257068 0.757891 O\n0.742932 0.257068 0.242109 O\n0.257068 0.742932 0.757891 O\n0.257068 0.742932 0.242109 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n",
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{
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"id": "mp-1314508",
"created_at": "2022-09-04T14:48:09.475936Z",
"structure_string": "V2 Cr4 O8\n1.0\n4.116464 -0.038829 4.391661\n-0.000379 4.424092 -4.430570\n-4.116710 4.385822 -0.039061\nV Cr O\n2 4 8\ndirect\n0.873678 0.623942 0.626273 V\n0.126493 0.376560 0.373545 V\n0.499783 0.499637 0.999974 Cr\n0.499903 0.000056 0.000020 Cr\n0.499920 0.000004 0.500103 Cr\n0.999915 0.999852 0.000184 Cr\n0.280118 0.245730 0.787606 O\n0.746111 0.208015 0.754533 O\n0.254344 0.216495 0.246051 O\n0.712380 0.246532 0.219789 O\n0.287783 0.753476 0.780022 O\n0.745516 0.783732 0.754145 O\n0.254179 0.791977 0.245631 O\n0.719875 0.753992 0.212124 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"V",
"Cr",
"O"
],
"chemical_system": "Cr-O-V",
"density": 4.585945854572501,
"density_atomic": 0.08830189207510579,
"volume": 158.54699906194764,
"volume_molar": 6.8199453244759765,
"formula_full": "V2 Cr4 O8",
"formula_reduced": "VCr2O4",
"formula_anonymous": "AB2C4",
"energy": -127.60097012,
"energy_per_atom": -9.114355008571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.70897012,
"band_gap": 0.1008999999999993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.895000Z",
"spacegroup": 141
},
{
"id": "mp-26692",
"created_at": "2022-09-04T14:48:09.477399Z",
"structure_string": "Li2 Ni1 P2 O8\n1.0\n2.673851 4.107563 0.000000\n-2.673851 4.107563 0.000000\n0.000000 0.032087 6.348742\nLi Ni P O\n2 1 2 8\ndirect\n0.498404 0.498404 0.493255 Li\n0.825675 0.825675 0.736522 Li\n0.498319 0.498319 0.003638 Ni\n0.143184 0.143184 0.761873 P\n0.856766 0.856766 0.235789 P\n0.797428 0.263932 0.763208 O\n0.754230 0.754230 0.441119 O\n0.746909 0.746909 0.035746 O\n0.201158 0.731919 0.237101 O\n0.254534 0.254534 0.958827 O\n0.731919 0.201158 0.237101 O\n0.254133 0.254133 0.564840 O\n0.263932 0.797428 0.763208 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.125858246785251,
"density_atomic": 0.09321895761295614,
"volume": 139.45661196916433,
"volume_molar": 6.460210363007756,
"formula_full": "Li2 Ni1 P2 O8",
"formula_reduced": "Li2Ni(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -88.60870798,
"energy_per_atom": -6.81605446,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.57170798,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4648879,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.369000Z",
"spacegroup": 8
}
]
}