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{
"count": 146323,
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"results": [
{
"id": "mp-1234288",
"created_at": "2022-09-04T14:40:41.752784Z",
"structure_string": "Rb4 Mg1 V4 Cu2 P4 O24\n1.0\n5.368892 -0.068433 0.010976\n-0.767190 9.447879 -0.006127\n0.028014 -0.001570 11.897959\nRb Mg V Cu P O\n4 1 4 2 4 24\ndirect\n0.468588 0.071309 0.410139 Rb\n0.577329 0.869721 0.655015 Rb\n0.535420 0.395420 0.845549 Rb\n0.433641 0.637162 0.129927 Rb\n0.335153 0.265542 0.192746 Mg\n0.050091 0.743048 0.885394 V\n0.917508 0.242360 0.089330 V\n0.941741 0.749396 0.390162 V\n0.059908 0.249054 0.609395 V\n0.497359 0.997245 0.995015 Cu\n0.493730 0.495631 0.501122 Cu\n0.020436 0.082420 0.857759 P\n0.992846 0.920974 0.137058 P\n0.961587 0.411687 0.367248 P\n0.020886 0.581989 0.634911 P\n0.098776 0.081370 0.160135 O\n0.043000 0.311571 0.273878 O\n0.116271 0.859559 0.471585 O\n0.640244 0.310428 0.124915 O\n0.907104 0.123886 0.531931 O\n0.881844 0.621822 0.960916 O\n0.838260 0.131153 0.952110 O\n0.940627 0.426530 0.672535 O\n0.954149 0.680512 0.733479 O\n0.847195 0.618194 0.534095 O\n0.677263 0.382192 0.390516 O\n0.129721 0.382036 0.470680 O\n0.051901 0.832103 0.240924 O\n0.147991 0.869291 0.035841 O\n0.648917 0.791795 0.386195 O\n0.297355 0.103850 0.889773 O\n0.175493 0.350262 0.052283 O\n0.710569 0.916183 0.113697 O\n0.362285 0.224332 0.615713 O\n0.348222 0.709278 0.880405 O\n0.933046 0.923976 0.833930 O\n0.301884 0.605238 0.607050 O\n0.032977 0.567496 0.327757 O\n0.958684 0.172318 0.755552 O\n",
"nsites": 39,
"nelements": 6,
"elements": [
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"Mg",
"V",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Mg-O-P-Rb-V",
"density": 3.3186835613553427,
"density_atomic": 0.0646881896919056,
"volume": 602.8921227467903,
"volume_molar": 9.30949032378556,
"formula_full": "Rb4 Mg1 V4 Cu2 P4 O24",
"formula_reduced": "Rb4MgV4Cu2(PO6)4",
"formula_anonymous": "AB2C4D4E4F24",
"energy": -282.61004374000004,
"energy_per_atom": -7.246411377948719,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -259.32204374,
"band_gap": 0.0,
"is_gap_direct": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.206000Z",
"spacegroup": 1
},
{
"id": "mp-1195490",
"created_at": "2022-09-04T14:40:56.967276Z",
"structure_string": "Ni4 H128 C16 S8 N8 O64\n1.0\n8.948168 0.000000 0.000000\n0.000000 13.306771 0.000000\n0.000000 0.000000 17.102624\nNi H C S N O\n4 128 16 8 8 64\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 -0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.346750 0.420474 0.121444 H\n0.846750 0.079526 0.878556 H\n0.653250 0.920474 0.378556 H\n0.153250 0.579526 0.621444 H\n0.653250 0.579526 0.878556 H\n0.153250 0.920474 0.121444 H\n0.346750 0.079526 0.621444 H\n0.846750 0.420474 0.378556 H\n0.524202 0.401541 0.132003 H\n0.024202 0.098459 0.867997 H\n0.475798 0.901541 0.367997 H\n0.975798 0.598459 0.632003 H\n0.475798 0.598459 0.867997 H\n0.975798 0.901541 0.132003 H\n0.524202 0.098459 0.632003 H\n0.024202 0.401541 0.367997 H\n0.586218 0.660881 0.081448 H\n0.086218 0.839119 0.918552 H\n0.413782 0.160881 0.418552 H\n0.913782 0.339119 0.581448 H\n0.413782 0.339119 0.918552 H\n0.913782 0.160881 0.081448 H\n0.586218 0.839119 0.581448 H\n0.086218 0.660881 0.418552 H\n0.710334 0.637821 0.017555 H\n0.210334 0.862179 0.982445 H\n0.289666 0.137821 0.482445 H\n0.789666 0.362179 0.517555 H\n0.289666 0.362179 0.982445 H\n0.789666 0.137821 0.017555 H\n0.710334 0.862179 0.517555 H\n0.210334 0.637821 0.482445 H\n0.770347 0.411914 0.026742 H\n0.270347 0.088086 0.973258 H\n0.229653 0.911914 0.473258 H\n0.729653 0.588086 0.526742 H\n0.229653 0.588086 0.973258 H\n0.729653 0.911914 0.026742 H\n0.770347 0.088086 0.526742 H\n0.270347 0.411914 0.473258 H\n0.657280 0.331725 0.988978 H\n0.157280 0.168275 0.011022 H\n0.342720 0.831725 0.511022 H\n0.842720 0.668275 0.488978 H\n0.342720 0.668275 0.011022 H\n0.842720 0.831725 0.988978 H\n0.657280 0.168275 0.488978 H\n0.157280 0.331725 0.511022 H\n0.773884 0.316309 0.170848 H\n0.273884 0.183691 0.829152 H\n0.226116 0.816309 0.329152 H\n0.726116 0.683691 0.670848 H\n0.226116 0.683691 0.829152 H\n0.726116 0.816309 0.170848 H\n0.773884 0.183691 0.670848 H\n0.273884 0.316309 0.329152 H\n0.672445 0.346074 0.242969 H\n0.172445 0.153926 0.757031 H\n0.327555 0.846074 0.257031 H\n0.827555 0.653926 0.742969 H\n0.327555 0.653926 0.757031 H\n0.827555 0.846074 0.242969 H\n0.672445 0.153926 0.742969 H\n0.172445 0.346074 0.257031 H\n0.612667 0.157875 0.114815 H\n0.112667 0.342125 0.885185 H\n0.387333 0.657875 0.385185 H\n0.887333 0.842125 0.614815 H\n0.387333 0.842125 0.885185 H\n0.887333 0.657875 0.114815 H\n0.612667 0.342125 0.614815 H\n0.112667 0.157875 0.385185 H\n0.521873 0.049288 0.101257 H\n0.021873 0.450712 0.898743 H\n0.478127 0.549288 0.398743 H\n0.978127 0.950712 0.601257 H\n0.478127 0.950712 0.898743 H\n0.978127 0.549288 0.101257 H\n0.521873 0.450712 0.601257 H\n0.021873 0.049288 0.398743 H\n0.699338 0.029819 0.202514 H\n0.199338 0.470181 0.797486 H\n0.300662 0.529819 0.297486 H\n0.800662 0.970181 0.702514 H\n0.300662 0.970181 0.797486 H\n0.800662 0.529819 0.202514 H\n0.699338 0.470181 0.702514 H\n0.199338 0.029819 0.297486 H\n0.610026 0.131315 0.255582 H\n0.110026 0.368685 0.744418 H\n0.389974 0.631315 0.244418 H\n0.889974 0.868685 0.755582 H\n0.389974 0.868685 0.744418 H\n0.889974 0.631315 0.255582 H\n0.610026 0.368685 0.755582 H\n0.110026 0.131315 0.244418 H\n0.512285 0.016308 0.238106 H\n0.012285 0.483692 0.761894 H\n0.487715 0.516308 0.261894 H\n0.987715 0.983692 0.738106 H\n0.487715 0.983692 0.761894 H\n0.987715 0.516308 0.238106 H\n0.512285 0.483692 0.738106 H\n0.012285 0.016308 0.261894 H\n0.356562 0.199672 0.096121 H\n0.856562 0.300328 0.903879 H\n0.643438 0.699672 0.403879 H\n0.143438 0.800328 0.596121 H\n0.643438 0.800328 0.903879 H\n0.143438 0.699672 0.096121 H\n0.356562 0.300328 0.596121 H\n0.856562 0.199672 0.403879 H\n0.308386 0.114718 0.172745 H\n0.808386 0.385282 0.827255 H\n0.691614 0.614718 0.327255 H\n0.191614 0.885282 0.672745 H\n0.691614 0.885282 0.827255 H\n0.191614 0.614718 0.172745 H\n0.308386 0.385282 0.672745 H\n0.808386 0.114718 0.327255 H\n0.413298 0.226391 0.194605 H\n0.913298 0.273609 0.805395 H\n0.586702 0.726391 0.305395 H\n0.086702 0.773609 0.694605 H\n0.586702 0.773609 0.805395 H\n0.086702 0.726391 0.194605 H\n0.413298 0.273609 0.694605 H\n0.913298 0.226391 0.305395 H\n0.594393 0.069098 0.214468 C\n0.094393 0.430902 0.785532 C\n0.405607 0.569098 0.285532 C\n0.905607 0.930902 0.714468 C\n0.405607 0.930902 0.785532 C\n0.905607 0.569098 0.214468 C\n0.594393 0.430902 0.714468 C\n0.094393 0.069098 0.285532 C\n0.393075 0.167104 0.151440 C\n0.893075 0.332896 0.848560 C\n0.606925 0.667104 0.348560 C\n0.106925 0.832896 0.651440 C\n0.606925 0.832896 0.848560 C\n0.106925 0.667104 0.151440 C\n0.393075 0.332896 0.651440 C\n0.893075 0.167104 0.348560 C\n0.943663 0.657380 0.905614 S\n0.443663 0.842620 0.094386 S\n0.056337 0.157380 0.594386 S\n0.556337 0.342620 0.405614 S\n0.056337 0.342620 0.094386 S\n0.556337 0.157380 0.905614 S\n0.943663 0.842620 0.405614 S\n0.443663 0.657380 0.594386 S\n0.534941 0.110616 0.139771 N\n0.034941 0.389384 0.860229 N\n0.465059 0.610616 0.360229 N\n0.965059 0.889384 0.639771 N\n0.465059 0.889384 0.860229 N\n0.965059 0.610616 0.139771 N\n0.534941 0.389384 0.639771 N\n0.034941 0.110616 0.360229 N\n0.864751 0.700201 0.975736 O\n0.364751 0.799799 0.024264 O\n0.135249 0.200201 0.524264 O\n0.635249 0.299799 0.475736 O\n0.135249 0.299799 0.024264 O\n0.635249 0.200201 0.975736 O\n0.864751 0.799799 0.475736 O\n0.364751 0.700201 0.524264 O\n0.831631 0.614895 0.849643 O\n0.331631 0.885105 0.150357 O\n0.168369 0.114895 0.650357 O\n0.668369 0.385105 0.349643 O\n0.168369 0.385105 0.150357 O\n0.668369 0.114895 0.849643 O\n0.831631 0.885105 0.349643 O\n0.331631 0.614895 0.650357 O\n0.030739 0.738573 0.866308 O\n0.530739 0.761427 0.133692 O\n0.969261 0.238573 0.633692 O\n0.469261 0.261427 0.366308 O\n0.969261 0.261427 0.133692 O\n0.469261 0.238573 0.866308 O\n0.030739 0.761427 0.366308 O\n0.530739 0.738573 0.633692 O\n0.047071 0.575590 0.931439 O\n0.547071 0.924410 0.068561 O\n0.952929 0.075590 0.568561 O\n0.452929 0.424410 0.431439 O\n0.952929 0.424410 0.068561 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"nsites": 228,
"nelements": 6,
"elements": [
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"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-S",
"density": 1.588836203369097,
"density_atomic": 0.11196061793558174,
"volume": 2036.430346706226,
"volume_molar": 5.378802717456358,
"formula_full": "Ni4 H128 C16 S8 N8 O64",
"formula_reduced": "NiH32C4S2(NO8)2",
"formula_anonymous": "AB2C2D4E16F32",
"energy": -1250.5190904,
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"updated_at": "2021-11-28T01:34:59.859000Z",
"spacegroup": 61
},
{
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{
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{
"id": "mp-543032",
"created_at": "2022-09-04T14:41:28.426506Z",
"structure_string": "Nd2 H36 C6 S6 O36 F18\n1.0\n7.041271 -12.195840 0.000000\n7.041271 12.195840 0.000000\n0.000000 0.000000 7.373347\nNd H C S O F\n2 36 6 6 36 18\ndirect\n0.333333 0.666667 0.750000 Nd\n0.666667 0.333333 0.250000 Nd\n0.364506 0.870742 0.536123 H\n0.493764 0.364506 0.036123 H\n0.870742 0.506236 0.036123 H\n0.129258 0.493764 0.536123 H\n0.506236 0.635494 0.536123 H\n0.635494 0.129258 0.036123 H\n0.635494 0.129258 0.463877 H\n0.506236 0.635494 0.963877 H\n0.129258 0.493764 0.963877 H\n0.870742 0.506236 0.463877 H\n0.493764 0.364506 0.463877 H\n0.364506 0.870742 0.963877 H\n0.276856 0.770252 0.422573 H\n0.506604 0.276856 0.922573 H\n0.770252 0.493396 0.922573 H\n0.229748 0.506604 0.422573 H\n0.493396 0.723144 0.422573 H\n0.723144 0.229748 0.922573 H\n0.723144 0.229748 0.577427 H\n0.493396 0.723144 0.077427 H\n0.229748 0.506604 0.077427 H\n0.770252 0.493396 0.577427 H\n0.506604 0.276856 0.577427 H\n0.276856 0.770252 0.077427 H\n0.099484 0.646073 0.642516 H\n0.453412 0.099484 0.142516 H\n0.646073 0.546588 0.142516 H\n0.353927 0.453412 0.642516 H\n0.546588 0.900516 0.642516 H\n0.900516 0.353927 0.142516 H\n0.900516 0.353927 0.357484 H\n0.546588 0.900516 0.857484 H\n0.353927 0.453412 0.857484 H\n0.646073 0.546588 0.357484 H\n0.453412 0.099484 0.357484 H\n0.099484 0.646073 0.857484 H\n0.776953 0.771442 0.750000 C\n0.005511 0.776953 0.250000 C\n0.771442 0.994489 0.250000 C\n0.228558 0.005511 0.750000 C\n0.994489 0.223047 0.750000 C\n0.223047 0.228558 0.250000 C\n0.679313 0.620137 0.750000 S\n0.059176 0.679313 0.250000 S\n0.620137 0.940824 0.250000 S\n0.379863 0.059176 0.750000 S\n0.940824 0.320687 0.750000 S\n0.320687 0.379863 0.250000 S\n0.337949 0.793010 0.508829 O\n0.544939 0.337949 0.008829 O\n0.793010 0.455061 0.008829 O\n0.206990 0.544939 0.508829 O\n0.455061 0.662051 0.508829 O\n0.662051 0.206990 0.008829 O\n0.662051 0.206990 0.491171 O\n0.455061 0.662051 0.991171 O\n0.206990 0.544939 0.991171 O\n0.793010 0.455061 0.491171 O\n0.544939 0.337949 0.491171 O\n0.337949 0.793010 0.991171 O\n0.143845 0.653703 0.750000 O\n0.490142 0.143845 0.250000 O\n0.653703 0.509858 0.250000 O\n0.346297 0.490142 0.750000 O\n0.509858 0.856155 0.750000 O\n0.856155 0.346297 0.250000 O\n0.616418 0.600772 0.582296 O\n0.015647 0.616418 0.082296 O\n0.600772 0.984353 0.082296 O\n0.399228 0.015647 0.582296 O\n0.984353 0.383582 0.582296 O\n0.383582 0.399228 0.082296 O\n0.383582 0.399228 0.417704 O\n0.984353 0.383582 0.917704 O\n0.399228 0.015647 0.917704 O\n0.600772 0.984353 0.417704 O\n0.015647 0.616418 0.417704 O\n0.616418 0.600772 0.917704 O\n0.750638 0.571894 0.750000 O\n0.178744 0.750638 0.250000 O\n0.571894 0.821256 0.250000 O\n0.428106 0.178744 0.750000 O\n0.821256 0.249362 0.750000 O\n0.249362 0.428106 0.250000 O\n0.719516 0.825018 0.750000 F\n0.894498 0.719516 0.250000 F\n0.825018 0.105502 0.250000 F\n0.174982 0.894498 0.750000 F\n0.105502 0.280484 0.750000 F\n0.280484 0.174982 0.250000 F\n0.841208 0.800797 0.601028 F\n0.040410 0.841208 0.101028 F\n0.800797 0.959590 0.101028 F\n0.199203 0.040410 0.601028 F\n0.959590 0.158792 0.601028 F\n0.158792 0.199203 0.101028 F\n0.158792 0.199203 0.398972 F\n0.959590 0.158792 0.898972 F\n0.199203 0.040410 0.898972 F\n0.800797 0.959590 0.398972 F\n0.040410 0.841208 0.398972 F\n0.841208 0.800797 0.898972 F\n",
"nsites": 104,
"nelements": 6,
"elements": [
"Nd",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-Nd-O-S",
"density": 1.9763094975343678,
"density_atomic": 0.08212509654755384,
"volume": 1266.3607639082613,
"volume_molar": 7.3328872819198825,
"formula_full": "Nd2 H36 C6 S6 O36 F18",
"formula_reduced": "NdH18C3S3(O2F)9",
"formula_anonymous": "AB3C3D9E18F18",
"energy": -597.18811176,
"energy_per_atom": -5.742193382307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -564.14011176,
"band_gap": 6.0476,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.83e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.507000Z",
"spacegroup": 176
}
]
}