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{
"id": "mp-754242",
"created_at": "2022-09-04T14:46:03.235824Z",
"structure_string": "Li1 Fe2 P2 O8\n1.0\n2.751539 -4.063121 0.000000\n2.751539 4.063121 0.000000\n0.000000 0.000000 6.263549\nLi Fe P O\n1 2 2 8\ndirect\n0.165861 0.834139 0.500000 Li\n0.499832 0.500168 0.771548 Fe\n0.499832 0.500168 0.228452 Fe\n0.148155 0.851845 0.000000 P\n0.841636 0.158364 0.500000 P\n0.253618 0.746382 0.796773 O\n0.803667 0.731738 0.000000 O\n0.268262 0.196333 0.000000 O\n0.253618 0.746382 0.203227 O\n0.735500 0.264500 0.300857 O\n0.730211 0.811656 0.500000 O\n0.188344 0.269789 0.500000 O\n0.735500 0.264500 0.699143 O\n",
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"formula_full": "Li1 Fe2 P2 O8",
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{
"id": "mp-754243",
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"structure_string": "Cr4 O1 F11\n1.0\n-5.098948 0.000000 0.000000\n-2.549474 -4.678517 -0.027484\n0.000000 -2.670393 8.326779\nCr O F\n4 1 11\ndirect\n0.745144 0.513438 0.257060 Cr\n0.508581 0.986562 0.492940 Cr\n0.250132 0.497275 0.748828 Cr\n0.997406 0.002725 0.001172 Cr\n0.748933 0.750000 0.375000 O\n0.813480 0.750542 0.683736 F\n0.814022 0.749458 0.066264 F\n0.754972 0.254901 0.128245 F\n0.685454 0.249231 0.814397 F\n0.682251 0.250769 0.435131 F\n0.312823 0.749600 0.562828 F\n0.312423 0.750400 0.187172 F\n0.246806 0.750000 0.875000 F\n0.259873 0.245099 0.621755 F\n0.183019 0.249231 0.314869 F\n0.184684 0.250769 0.935603 F\n",
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"elements": [
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"chemical_system": "Cr-F-O",
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"volume": 199.0138280091328,
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"formula_full": "Cr4 O1 F11",
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"energy": -110.70272089,
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"updated_at": "2021-11-28T01:35:12.946000Z",
"spacegroup": 5
},
{
"id": "mp-754244",
"created_at": "2022-09-04T14:46:59.976569Z",
"structure_string": "V4 O6 F6\n1.0\n5.195447 0.000000 0.000000\n2.575241 4.576818 0.000000\n2.591015 1.266461 8.793318\nV O F\n4 6 6\ndirect\n0.953359 0.016911 0.001697 V\n0.722764 0.752285 0.761405 V\n0.545418 0.486617 0.501103 V\n0.247179 0.271476 0.262230 V\n0.393577 0.800191 0.874788 O\n0.825845 0.944844 0.875182 O\n0.293756 0.439598 0.377049 O\n0.702225 0.548969 0.616483 O\n0.631271 0.191057 0.121859 O\n0.852673 0.311865 0.372115 O\n0.127550 0.698960 0.620789 F\n0.042641 0.626880 0.120199 F\n0.448422 0.868261 0.374073 F\n0.201696 0.043823 0.121329 F\n0.541047 0.130927 0.622799 F\n0.970577 0.367336 0.876899 F\n",
"nsites": 16,
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"elements": [
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"chemical_system": "F-O-V",
"density": 3.2858726126506914,
"density_atomic": 0.07652100087355626,
"volume": 209.09292635153182,
"volume_molar": 7.869918965057737,
"formula_full": "V4 O6 F6",
"formula_reduced": "V2(OF)3",
"formula_anonymous": "A2B3C3",
"energy": -119.78466048,
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"updated_at": "2021-11-28T01:37:49.433000Z",
"spacegroup": 1
},
{
"id": "mp-754245",
"created_at": "2022-09-04T14:40:27.506008Z",
"structure_string": "Li3 Mn1 O4\n1.0\n5.084744 -0.014795 -0.014247\n8.532417 5.575529 0.038662\n8.529799 4.082088 2.469858\nLi Mn O\n3 1 4\ndirect\n0.990995 0.994824 0.009955 Li\n0.996920 0.513938 0.986242 Li\n0.502333 0.010306 0.488483 Li\n0.498821 0.503456 0.495871 Mn\n0.280366 0.001509 0.219574 O\n0.186924 0.504736 0.265395 O\n0.720988 0.004780 0.770415 O\n0.807774 0.502442 0.727839 O\n",
"nsites": 8,
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"density": 3.3293083774839625,
"density_atomic": 0.11476678921484586,
"volume": 69.70657674341513,
"volume_molar": 5.247285213082354,
"formula_full": "Li3 Mn1 O4",
"formula_reduced": "Li3MnO4",
"formula_anonymous": "AB3C4",
"energy": -50.5239514,
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"updated_at": "2021-11-28T01:35:02.459000Z",
"spacegroup": 65
},
{
"id": "mp-754246",
"created_at": "2022-09-04T14:43:34.397923Z",
"structure_string": "Ti2 Sn2 O6\n1.0\n6.967151 -2.570902 0.000000\n6.967151 2.570902 0.000000\n6.018480 0.000000 4.350704\nTi Sn O\n2 2 6\ndirect\n0.665273 0.665273 0.665273 Ti\n0.334727 0.334727 0.334727 Ti\n0.891905 0.891905 0.891905 Sn\n0.108095 0.108095 0.108095 Sn\n0.589041 0.946790 0.305689 O\n0.305689 0.589041 0.946790 O\n0.053210 0.694311 0.410959 O\n0.946790 0.305689 0.589041 O\n0.694311 0.410959 0.053210 O\n0.410959 0.053210 0.694311 O\n",
"nsites": 10,
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"elements": [
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"O"
],
"chemical_system": "O-Sn-Ti",
"density": 4.572232865740897,
"density_atomic": 0.06416079284676246,
"volume": 155.85842313207323,
"volume_molar": 9.386013627329852,
"formula_full": "Ti2 Sn2 O6",
"formula_reduced": "TiSnO3",
"formula_anonymous": "ABC3",
"energy": -81.04400851,
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"updated_at": "2021-11-28T01:36:27.522000Z",
"spacegroup": 148
},
{
"id": "mp-754247",
"created_at": "2022-09-04T14:46:37.449664Z",
"structure_string": "Li8 Cr6 Ga2 O16\n1.0\n4.430417 2.557920 0.000902\n1.477553 0.853046 4.873483\n5.920864 -10.255305 0.000055\nLi Cr Ga O\n8 6 2 16\ndirect\n0.000002 0.999991 0.499999 Li\n0.999999 0.000016 0.000000 Li\n0.000008 0.000002 0.250002 Li\n0.000005 0.999996 0.749999 Li\n0.499983 0.000010 0.124999 Li\n0.499996 0.999995 0.624997 Li\n0.499993 0.999995 0.374999 Li\n0.499992 0.000002 0.875004 Li\n0.500003 0.499970 0.249992 Cr\n0.000010 0.499978 0.624689 Cr\n0.000005 0.500027 0.875306 Cr\n0.500025 0.499975 0.750002 Cr\n0.999991 0.500059 0.124700 Cr\n0.000005 0.499990 0.375308 Cr\n0.499975 0.500026 0.499995 Ga\n0.500002 0.499987 0.000000 Ga\n0.244025 0.273612 0.000011 O\n0.244042 0.273558 0.499996 O\n0.755959 0.726412 0.499997 O\n0.755946 0.726443 0.000004 O\n0.240884 0.273617 0.249998 O\n0.240905 0.273601 0.750002 O\n0.759092 0.726404 0.250007 O\n0.759099 0.726390 0.749996 O\n0.258726 0.726437 0.124414 O\n0.258729 0.726397 0.624417 O\n0.741292 0.273585 0.124411 O\n0.741272 0.273569 0.624413 O\n0.258727 0.726388 0.375581 O\n0.258740 0.726418 0.875588 O\n0.741282 0.273569 0.375584 O\n0.741292 0.273582 0.875591 O\n",
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"elements": [
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],
"chemical_system": "Cr-Ga-Li-O",
"density": 4.291364986213651,
"density_atomic": 0.10839403417436441,
"volume": 295.21919950432215,
"volume_molar": 5.5557861702173446,
"formula_full": "Li8 Cr6 Ga2 O16",
"formula_reduced": "Li4Cr3GaO8",
"formula_anonymous": "AB3C4D8",
"energy": -234.66746679,
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"updated_at": "2021-11-28T01:37:42.731000Z",
"spacegroup": 10
},
{
"id": "mp-754248",
"created_at": "2022-09-04T14:41:34.096759Z",
"structure_string": "Li4 Mn6 Nb2 O16\n1.0\n3.014308 -5.220600 0.000200\n9.327687 1.904405 5.038561\n-3.014173 1.740089 4.922050\nLi Mn Nb O\n4 6 2 16\ndirect\n0.874177 0.188747 0.937088 Li\n0.874192 0.688726 0.437095 Li\n0.125809 0.311279 0.562904 Li\n0.125823 0.811257 0.062911 Li\n0.499981 0.000017 0.499985 Mn\n0.000007 0.000002 0.500019 Mn\n0.500030 0.999968 0.000015 Mn\n0.500044 0.500000 0.000001 Mn\n0.999959 0.499986 0.999996 Mn\n0.499984 0.499981 0.500013 Mn\n0.500010 0.749996 0.750004 Nb\n0.499997 0.250007 0.249997 Nb\n0.726098 0.410833 0.863045 O\n0.726086 0.910848 0.363043 O\n0.273912 0.089155 0.636956 O\n0.273903 0.589168 0.136950 O\n0.734516 0.628104 0.097084 O\n0.734493 0.128116 0.597059 O\n0.274847 0.628091 0.637418 O\n0.274853 0.128108 0.137420 O\n0.734507 0.628110 0.637420 O\n0.734490 0.128123 0.137428 O\n0.265506 0.871882 0.862569 O\n0.265491 0.371894 0.362576 O\n0.725144 0.871899 0.862576 O\n0.725154 0.371913 0.362579 O\n0.265504 0.871890 0.402937 O\n0.265483 0.371902 0.902912 O\n",
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"formula_full": "Li4 Mn6 Nb2 O16",
"formula_reduced": "Li2Mn3NbO8",
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"updated_at": "2021-11-28T01:35:26.172000Z",
"spacegroup": 166
},
{
"id": "mp-754249",
"created_at": "2022-09-04T14:42:15.213831Z",
"structure_string": "Li3 Zr1 Nb1 Te2 O12\n1.0\n5.215921 0.000000 0.000000\n-0.002663 5.525699 0.000000\n-0.032672 -0.537745 7.603167\nLi Zr Nb Te O\n3 1 1 2 12\ndirect\n0.502178 0.024373 0.737212 Li\n0.000104 0.569220 0.722989 Li\n0.995912 0.554776 0.224065 Li\n0.000758 0.006551 0.010736 Zr\n0.501057 0.488885 0.490633 Nb\n0.501279 0.498042 0.996291 Te\n0.001894 0.997347 0.503285 Te\n0.817682 0.684344 0.446612 O\n0.620185 0.493216 0.750550 O\n0.696391 0.187794 0.451039 O\n0.875223 0.977764 0.738470 O\n0.801966 0.325164 0.067024 O\n0.331394 0.193126 0.936857 O\n0.686922 0.788690 0.055668 O\n0.113373 0.985613 0.268895 O\n0.195433 0.670679 0.942390 O\n0.374497 0.493361 0.247722 O\n0.297331 0.801643 0.572510 O\n0.186422 0.299813 0.566851 O\n",
"nsites": 19,
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"volume": 219.13550988586053,
"volume_molar": 6.945604663405387,
"formula_full": "Li3 Zr1 Nb1 Te2 O12",
"formula_reduced": "Li3ZrNb(TeO6)2",
"formula_anonymous": "ABC2D3E12",
"energy": -134.85137577,
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"spacegroup": 1
},
{
"id": "mp-754250",
"created_at": "2022-09-04T14:40:05.616723Z",
"structure_string": "Na4 Lu4 O8\n1.0\n6.502431 3.287231 0.000000\n-6.502431 3.287231 0.000000\n0.000000 3.145244 4.899953\nNa Lu O\n4 4 8\ndirect\n0.555827 0.444173 0.750000 Na\n0.680559 0.319441 0.250000 Na\n0.319441 0.680559 0.750000 Na\n0.444173 0.555827 0.250000 Na\n0.193118 0.806882 0.250000 Lu\n0.933247 0.066753 0.250000 Lu\n0.066753 0.933247 0.750000 Lu\n0.806882 0.193118 0.750000 Lu\n0.138098 0.265213 0.794533 O\n0.959334 0.583301 0.707718 O\n0.265213 0.138098 0.294533 O\n0.416699 0.040666 0.792282 O\n0.583301 0.959334 0.207718 O\n0.734787 0.861902 0.705467 O\n0.040666 0.416699 0.292282 O\n0.861902 0.734787 0.205467 O\n",
"nsites": 16,
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"elements": [
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"Lu",
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],
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"density": 7.291638590121851,
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"volume": 209.47291978457847,
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"formula_full": "Na4 Lu4 O8",
"formula_reduced": "NaLuO2",
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"energy": -114.77750243,
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"spacegroup": 15
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{
"id": "mp-754251",
"created_at": "2022-09-04T14:40:25.948105Z",
"structure_string": "K6 Sn2 P2 C2 O14\n1.0\n7.551772 0.000000 0.000000\n0.000000 5.688747 0.000000\n0.000000 0.332470 10.144008\nK Sn P C O\n6 2 2 2 14\ndirect\n0.250000 0.763618 0.916318 K\n0.002277 0.256540 0.742529 K\n0.497723 0.256540 0.742529 K\n0.502277 0.743460 0.257471 K\n0.997723 0.743460 0.257471 K\n0.750000 0.236382 0.083682 K\n0.750000 0.773556 0.627344 Sn\n0.250000 0.226444 0.372656 Sn\n0.250000 0.708284 0.588854 P\n0.750000 0.291716 0.411146 P\n0.750000 0.737941 0.933363 C\n0.250000 0.262059 0.066637 C\n0.250000 0.269329 0.938190 O\n0.750000 0.941110 0.868924 O\n0.750000 0.543338 0.868701 O\n0.082275 0.780961 0.667955 O\n0.417725 0.780961 0.667955 O\n0.250000 0.434693 0.575742 O\n0.750000 0.173103 0.553335 O\n0.250000 0.826897 0.446665 O\n0.750000 0.565307 0.424258 O\n0.582275 0.219039 0.332045 O\n0.917725 0.219039 0.332045 O\n0.250000 0.456662 0.131299 O\n0.250000 0.058890 0.131076 O\n0.750000 0.730671 0.061810 O\n",
"nsites": 26,
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"formula_full": "K6 Sn2 P2 C2 O14",
"formula_reduced": "K3SnPCO7",
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"energy": -172.06579668999998,
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{
"id": "mp-754252",
"created_at": "2022-09-04T14:45:25.539407Z",
"structure_string": "Mn4 Nb4 P8 O32\n1.0\n-0.000151 6.140023 0.000347\n-0.214732 0.000579 10.115909\n10.195008 -0.000266 -0.231216\nMn Nb P O\n4 4 8 32\ndirect\n0.250347 0.970377 0.278089 Mn\n0.750452 0.529444 0.722204 Mn\n0.249303 0.471011 0.277606 Mn\n0.749466 0.029604 0.722008 Mn\n0.749719 0.217969 0.216020 Nb\n0.749957 0.718578 0.216395 Nb\n0.249743 0.282041 0.784119 Nb\n0.249984 0.781373 0.783497 Nb\n0.249762 0.205871 0.089072 P\n0.249982 0.705972 0.088946 P\n0.749784 0.294112 0.911041 P\n0.750013 0.794041 0.910964 P\n0.750107 0.440186 0.398851 P\n0.750270 0.940721 0.399036 P\n0.250162 0.059847 0.601133 P\n0.250359 0.559160 0.600959 P\n0.750104 0.342094 0.056886 O\n0.750085 0.842136 0.056865 O\n0.250075 0.157888 0.943209 O\n0.250063 0.657858 0.943079 O\n0.249894 0.354869 0.105068 O\n0.249965 0.854957 0.105033 O\n0.749998 0.145133 0.894940 O\n0.750081 0.645057 0.894998 O\n0.750415 0.088176 0.365551 O\n0.750143 0.587414 0.364368 O\n0.250404 0.411699 0.634459 O\n0.250134 0.912624 0.635597 O\n0.249915 0.075281 0.455174 O\n0.250110 0.575606 0.455081 O\n0.749881 0.424741 0.544837 O\n0.750063 0.924366 0.544884 O\n0.048314 0.141832 0.161104 O\n0.048830 0.641921 0.161334 O\n0.450719 0.141680 0.161450 O\n0.450993 0.641932 0.161441 O\n0.548294 0.358147 0.838988 O\n0.548737 0.858010 0.838622 O\n0.950658 0.358325 0.838608 O\n0.951013 0.858034 0.838479 O\n0.944308 0.364811 0.325467 O\n0.944310 0.865495 0.325147 O\n0.555966 0.364738 0.325239 O\n0.556116 0.865529 0.325057 O\n0.056057 0.135372 0.674702 O\n0.056234 0.634399 0.674974 O\n0.444329 0.135233 0.674499 O\n0.444380 0.634335 0.674922 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Mn",
"Nb",
"P",
"O"
],
"chemical_system": "Mn-Nb-O-P",
"density": 3.5448581240395387,
"density_atomic": 0.0758381767966179,
"volume": 632.9266080423577,
"volume_molar": 7.940777342459222,
"formula_full": "Mn4 Nb4 P8 O32",
"formula_reduced": "MnNb(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -405.68143737,
"energy_per_atom": -8.451696611875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.02543737,
"band_gap": 0.0458000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0024583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.756000Z",
"spacegroup": 11
},
{
"id": "mp-754253",
"created_at": "2022-09-04T14:39:41.244025Z",
"structure_string": "Eu1 Tl1 O2\n1.0\n6.573044 -1.795044 0.000000\n6.573044 1.795044 0.000000\n6.082833 0.000000 3.070218\nEu Tl O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Tl\n0.224980 0.224980 0.224980 O\n0.775020 0.775020 0.775020 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Eu",
"Tl",
"O"
],
"chemical_system": "Eu-O-Tl",
"density": 8.900762204272151,
"density_atomic": 0.0552101776059431,
"volume": 72.45040993255961,
"volume_molar": 10.907664168339402,
"formula_full": "Eu1 Tl1 O2",
"formula_reduced": "EuTlO2",
"formula_anonymous": "ABC2",
"energy": -31.39317319,
"energy_per_atom": -7.8482932975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.01917319,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9997855,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.714000Z",
"spacegroup": 166
}
]
}