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{
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{
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{
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{
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"structure_string": "Mn4 Si3 Ni5\n1.0\n2.368976 -4.074616 0.000000\n2.368976 4.074616 0.000000\n0.000000 0.000000 7.505470\nMn Si Ni\n4 3 5\ndirect\n0.332737 0.667263 0.815730 Mn\n0.666432 0.333568 0.689738 Mn\n0.666432 0.333568 0.310262 Mn\n0.332737 0.667263 0.184270 Mn\n0.989631 0.010369 0.242983 Si\n0.989631 0.010369 0.757017 Si\n0.183670 0.816330 0.500000 Si\n0.672472 0.825191 0.500000 Ni\n0.174809 0.327528 0.500000 Ni\n0.825857 0.174143 0.000000 Ni\n0.336660 0.171044 0.000000 Ni\n0.828956 0.663340 0.000000 Ni\n",
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{
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"structure_string": "Cs1 V2 O5\n1.0\n2.944885 -5.100691 0.000000\n2.944885 5.100691 0.000000\n0.000000 0.000000 5.626428\nCs V O\n1 2 5\ndirect\n0.000000 0.000000 0.886329 Cs\n0.666667 0.333333 0.400748 V\n0.333333 0.666667 0.400748 V\n0.500000 0.500000 0.514915 O\n0.500000 0.000000 0.514915 O\n0.666667 0.333333 0.107436 O\n0.333333 0.666667 0.107436 O\n0.000000 0.500000 0.514915 O\n",
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{
"id": "mp-1186055",
"created_at": "2022-09-04T14:40:13.316662Z",
"structure_string": "Na20\n1.0\n9.102791 0.000000 0.000000\n0.000000 9.102791 0.000000\n0.000000 0.000000 9.102791\nNa\n20\ndirect\n0.875000 0.702081 0.047919 Na\n0.063494 0.063494 0.063494 Na\n0.202081 0.452081 0.125000 Na\n0.813494 0.313494 0.186506 Na\n0.452081 0.125000 0.202081 Na\n0.547919 0.625000 0.297919 Na\n0.186506 0.813494 0.313494 Na\n0.797919 0.952081 0.375000 Na\n0.936506 0.563494 0.436506 Na\n0.125000 0.202081 0.452081 Na\n0.625000 0.297919 0.547919 Na\n0.436506 0.936506 0.563494 Na\n0.297919 0.547919 0.625000 Na\n0.686506 0.686506 0.686506 Na\n0.047919 0.875000 0.702081 Na\n0.952081 0.375000 0.797919 Na\n0.313494 0.186506 0.813494 Na\n0.702081 0.047919 0.875000 Na\n0.563494 0.436506 0.936506 Na\n0.375000 0.797919 0.952081 Na\n",
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},
{
"id": "mp-1096733",
"created_at": "2022-09-04T14:40:13.317856Z",
"structure_string": "Li2 In1 Bi1\n1.0\n-5.714559 5.823070 8.249197\n5.714559 -5.823070 8.249197\n5.714559 5.823070 -8.249197\nLi In Bi\n2 1 1\ndirect\n0.000000 0.257740 0.257740 Li\n0.000000 0.742260 0.742260 Li\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.500000 Bi\n",
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{
"id": "mp-763431",
"created_at": "2022-09-04T14:40:13.320592Z",
"structure_string": "Li1 Mn5 O3 F5\n1.0\n3.187685 5.562289 0.000000\n-3.187685 5.562289 0.000000\n0.000000 3.679097 5.250708\nLi Mn O F\n1 5 3 5\ndirect\n0.393306 0.393306 0.350821 Li\n0.022491 0.022491 0.008916 Mn\n0.715927 0.715927 0.774768 Mn\n0.863881 0.387439 0.360522 Mn\n0.387439 0.863881 0.360522 Mn\n0.376208 0.376208 0.869482 Mn\n0.601850 0.601850 0.615070 O\n0.610944 0.610944 0.152210 O\n0.150257 0.150257 0.137723 O\n0.128716 0.609356 0.618394 F\n0.609356 0.128716 0.618394 F\n0.619109 0.138202 0.135364 F\n0.138202 0.619109 0.135364 F\n0.132313 0.132313 0.612449 F\n",
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{
"id": "mp-775340",
"created_at": "2022-09-04T14:40:13.324085Z",
"structure_string": "Li4 Cr2 Si12 O30\n1.0\n-3.894533 4.969105 7.403925\n3.894533 -4.969105 7.403925\n3.894533 4.969105 -7.403925\nLi Cr Si O\n4 2 12 30\ndirect\n0.244148 0.244148 0.500000 Li\n0.244148 0.744148 0.000000 Li\n0.755852 0.755852 0.500000 Li\n0.755852 0.255852 0.000000 Li\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.878545 0.651835 0.226711 Si\n0.074876 0.848165 0.226711 Si\n0.389911 0.545150 0.229750 Si\n0.389911 0.160162 0.844762 Si\n0.184600 0.954850 0.844762 Si\n0.184600 0.339838 0.229750 Si\n0.610089 0.839838 0.155238 Si\n0.610089 0.454850 0.770250 Si\n0.815400 0.045150 0.155238 Si\n0.815400 0.660162 0.770250 Si\n0.121455 0.348165 0.773289 Si\n0.925124 0.151835 0.773289 Si\n0.950557 0.250000 0.700557 O\n0.738500 0.067711 0.670789 O\n0.103078 0.432289 0.670789 O\n0.768114 0.810754 0.292776 O\n0.768114 0.475338 0.957360 O\n0.473972 0.370511 0.103461 O\n0.982022 0.689246 0.957360 O\n0.982022 0.024662 0.292776 O\n0.232950 0.129489 0.103461 O\n0.157446 0.392701 0.408082 O\n0.157446 0.749364 0.764745 O\n0.515381 0.750636 0.408082 O\n0.515381 0.107299 0.764745 O\n0.325888 0.990836 0.816723 O\n0.325888 0.509164 0.335052 O\n0.674112 0.009164 0.183277 O\n0.674112 0.490836 0.664948 O\n0.842554 0.250636 0.235255 O\n0.842554 0.607299 0.591918 O\n0.484619 0.249364 0.591918 O\n0.484619 0.892701 0.235255 O\n0.526028 0.629489 0.896539 O\n0.231886 0.524662 0.042640 O\n0.231886 0.189246 0.707224 O\n0.767050 0.870511 0.896539 O\n0.017978 0.310754 0.042640 O\n0.017978 0.975338 0.707224 O\n0.261500 0.932289 0.329211 O\n0.896922 0.567711 0.329211 O\n0.049443 0.750000 0.299443 O\n",
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{
"id": "mp-779313",
"created_at": "2022-09-04T14:40:13.335838Z",
"structure_string": "Li7 Mn8 B8 O24\n1.0\n-5.243307 0.000000 0.000000\n-0.111762 -9.128019 0.000000\n2.464923 4.126715 10.497063\nLi Mn B O\n7 8 8 24\ndirect\n0.968206 0.966707 0.090584 Li\n0.725418 0.755737 0.331859 Li\n0.477262 0.458938 0.067549 Li\n0.701984 0.712262 0.583145 Li\n0.238978 0.264168 0.347913 Li\n0.199026 0.211090 0.586664 Li\n0.020807 0.992967 0.837768 Li\n0.750064 0.434336 0.367249 Mn\n0.724109 0.060738 0.622168 Mn\n0.469629 0.146044 0.115454 Mn\n0.527696 0.837105 0.868047 Mn\n0.259215 0.939342 0.373016 Mn\n0.000718 0.646331 0.124976 Mn\n0.228465 0.553488 0.627695 Mn\n0.013751 0.350923 0.863008 Mn\n0.968576 0.318130 0.129303 B\n0.761636 0.106579 0.373735 B\n0.483160 0.813740 0.126978 B\n0.720033 0.386236 0.613893 B\n0.523993 0.180913 0.873781 B\n0.260801 0.605093 0.368614 B\n0.231181 0.888025 0.626293 B\n0.048670 0.699197 0.890821 B\n0.976932 0.886523 0.641595 O\n0.721606 0.348326 0.156324 O\n0.896080 0.288975 0.657148 O\n0.591998 0.916810 0.085164 O\n0.611428 0.686084 0.141003 O\n0.820434 0.502334 0.579357 O\n0.962145 0.593840 0.941954 O\n0.931462 0.838557 0.903867 O\n0.664990 0.986863 0.405782 O\n0.591908 0.204079 0.330675 O\n0.761047 0.150951 0.833634 O\n0.527051 0.632652 0.388787 O\n0.458248 0.364771 0.604185 O\n0.235614 0.842461 0.159622 O\n0.402657 0.781945 0.656975 O\n0.318867 0.996011 0.579938 O\n0.093086 0.422301 0.090616 O\n0.090854 0.188436 0.141514 O\n0.410495 0.319624 0.887056 O\n0.405385 0.066225 0.904982 O\n0.154357 0.492047 0.400980 O\n0.090102 0.701099 0.316514 O\n0.250903 0.657066 0.830318 O\n0.028604 0.128178 0.388468 O\n",
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{
"id": "mp-774811",
"created_at": "2022-09-04T14:40:13.419211Z",
"structure_string": "Na3 Mn2 P2 C2 O14\n1.0\n5.186673 0.000000 0.000000\n-0.043277 6.583043 0.000000\n-0.225980 -0.179579 8.919577\nNa Mn P C O\n3 2 2 2 14\ndirect\n0.241219 0.480697 0.756828 Na\n0.756740 0.507210 0.241549 Na\n0.753801 0.989726 0.239028 Na\n0.788686 0.762627 0.656827 Mn\n0.217604 0.249777 0.349752 Mn\n0.711889 0.253291 0.576732 P\n0.286462 0.750415 0.427786 P\n0.731205 0.747875 0.925432 C\n0.268323 0.247337 0.075094 C\n0.288861 0.253246 0.938242 O\n0.955851 0.753868 0.861063 O\n0.539429 0.749966 0.826391 O\n0.777591 0.067246 0.670115 O\n0.786727 0.443224 0.673451 O\n0.416507 0.263658 0.536273 O\n0.141173 0.744098 0.575740 O\n0.854605 0.251121 0.424516 O\n0.585377 0.751536 0.462653 O\n0.218846 0.563023 0.325618 O\n0.215276 0.936708 0.332495 O\n0.464949 0.245433 0.173571 O\n0.046401 0.244093 0.146072 O\n0.703900 0.741722 0.063914 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.6651750382755237,
"density_atomic": 0.07552104954871579,
"volume": 304.5508522119196,
"volume_molar": 7.9741221765136405,
"formula_full": "Na3 Mn2 P2 C2 O14",
"formula_reduced": "Na3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -172.35871114,
"energy_per_atom": -7.493857006086956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.40471114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0004392,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.697000Z",
"spacegroup": 1
},
{
"id": "mp-505228",
"created_at": "2022-09-04T14:40:13.313344Z",
"structure_string": "Sr10 Nb10 O34\n1.0\n4.048788 0.000000 0.000000\n0.000000 5.751676 0.000000\n0.000000 0.000000 33.151881\nSr Nb O\n10 10 34\ndirect\n0.000000 0.432952 0.782996 Sr\n0.000000 0.567048 0.217004 Sr\n0.500000 0.067048 0.282996 Sr\n0.500000 0.932952 0.717004 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 0.502312 0.590117 Sr\n0.500000 0.497688 0.409883 Sr\n0.000000 0.997688 0.090117 Sr\n0.000000 0.002312 0.909883 Sr\n0.000000 0.500000 0.500000 Nb\n0.500000 0.000000 0.000000 Nb\n0.000000 0.465820 0.676780 Nb\n0.000000 0.534180 0.323220 Nb\n0.500000 0.034180 0.176780 Nb\n0.500000 0.965820 0.823220 Nb\n0.000000 0.994790 0.590050 Nb\n0.000000 0.005210 0.409950 Nb\n0.500000 0.505210 0.090050 Nb\n0.500000 0.494790 0.909950 Nb\n0.000000 0.780917 0.463713 O\n0.000000 0.219083 0.536287 O\n0.500000 0.719083 0.963713 O\n0.500000 0.280917 0.036287 O\n0.000000 0.722440 0.548138 O\n0.000000 0.277560 0.451862 O\n0.500000 0.777560 0.048138 O\n0.500000 0.222440 0.951862 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.500000 0.701726 0.791126 O\n0.500000 0.298274 0.208874 O\n0.000000 0.798274 0.291126 O\n0.000000 0.201726 0.708874 O\n0.500000 0.793992 0.879798 O\n0.500000 0.206008 0.120202 O\n0.000000 0.706008 0.379798 O\n0.000000 0.293992 0.620202 O\n0.500000 0.275424 0.867957 O\n0.500000 0.724576 0.132043 O\n0.000000 0.224576 0.367957 O\n0.000000 0.775424 0.632043 O\n0.000000 0.683156 0.720183 O\n0.000000 0.316844 0.279817 O\n0.500000 0.816844 0.220183 O\n0.500000 0.183156 0.779817 O\n0.500000 0.498450 0.669149 O\n0.500000 0.501550 0.330851 O\n0.000000 0.001550 0.169149 O\n0.000000 0.998450 0.830851 O\n0.500000 0.009049 0.583356 O\n0.500000 0.990951 0.416644 O\n0.000000 0.490951 0.083356 O\n0.000000 0.509049 0.916644 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Sr",
"Nb",
"O"
],
"chemical_system": "Nb-O-Sr",
"density": 5.053002199751779,
"density_atomic": 0.06994652354764862,
"volume": 772.0183543248492,
"volume_molar": 8.609635553792216,
"formula_full": "Sr10 Nb10 O34",
"formula_reduced": "Sr5Nb5O17",
"formula_anonymous": "A5B5C17",
"energy": -463.3267626700001,
"energy_per_atom": -8.580125234629632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -439.96876267,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026048,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.089000Z",
"spacegroup": 58
}
]
}