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{
"id": "mp-758238",
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"structure_string": "Na8 Zn4 P4 H4 O20\n1.0\n10.017064 0.000000 0.000000\n0.000000 5.853933 0.000000\n0.000000 2.226953 8.348418\nNa Zn P H O\n8 4 4 4 20\ndirect\n0.855840 0.314388 0.303096 Na\n0.170014 0.353812 0.384910 Na\n0.644160 0.814388 0.303096 Na\n0.329986 0.853812 0.384910 Na\n0.670014 0.146188 0.615090 Na\n0.355840 0.185612 0.696904 Na\n0.829986 0.646188 0.615090 Na\n0.144160 0.685612 0.696904 Na\n0.140436 0.218271 0.010785 Zn\n0.359564 0.718271 0.010785 Zn\n0.640436 0.281729 0.989215 Zn\n0.859564 0.781729 0.989215 Zn\n0.492278 0.362808 0.296662 P\n0.007722 0.862808 0.296662 P\n0.992278 0.137192 0.703338 P\n0.507722 0.637192 0.703338 P\n0.374505 0.129580 0.040480 H\n0.125495 0.629580 0.040480 H\n0.874505 0.370420 0.959520 H\n0.625495 0.870420 0.959520 H\n0.806927 0.442278 0.016338 O\n0.693073 0.942278 0.016338 O\n0.499247 0.239718 0.153424 O\n0.064682 0.123085 0.230408 O\n0.000753 0.739718 0.153424 O\n0.435318 0.623085 0.230408 O\n0.633424 0.382961 0.361352 O\n0.393762 0.217795 0.420900 O\n0.866576 0.882961 0.361352 O\n0.106238 0.717795 0.420900 O\n0.893762 0.282205 0.579100 O\n0.133424 0.117039 0.638648 O\n0.606238 0.782205 0.579100 O\n0.366576 0.617039 0.638648 O\n0.564682 0.376915 0.769592 O\n0.999247 0.260282 0.846576 O\n0.935318 0.876915 0.769592 O\n0.500753 0.760282 0.846576 O\n0.306927 0.057722 0.983662 O\n0.193073 0.557722 0.983662 O\n",
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"formula_full": "Na8 Zn4 P4 H4 O20",
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"spacegroup": 14
},
{
"id": "mp-1522360",
"created_at": "2022-09-04T14:48:14.555005Z",
"structure_string": "Ba4 Sr4 Tb4 Nb4 O24\n1.0\n8.465423 0.000000 0.000000\n0.000000 8.463364 0.000000\n0.000000 0.000000 8.465684\nBa Sr Tb Nb O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.000000 -0.000000 0.500000 Sr\n0.247362 0.249594 0.249280 Tb\n0.752638 0.750406 0.249280 Tb\n0.752638 0.249594 0.750720 Tb\n0.247362 0.750406 0.750720 Tb\n0.754450 0.751084 0.749136 Nb\n0.245550 0.248916 0.749136 Nb\n0.245550 0.751084 0.250864 Nb\n0.754450 0.248916 0.250864 Nb\n0.986490 0.211239 0.281552 O\n0.013510 0.788761 0.281552 O\n0.013510 0.211239 0.718448 O\n0.986490 0.788761 0.718448 O\n0.278378 0.985562 0.213103 O\n0.278378 0.014438 0.786897 O\n0.721622 0.014438 0.213103 O\n0.721622 0.985562 0.786897 O\n0.213181 0.283763 0.984710 O\n0.786819 0.283763 0.015290 O\n0.213181 0.716237 0.015290 O\n0.786819 0.716237 0.984710 O\n0.514815 0.273866 0.229029 O\n0.485185 0.726134 0.229029 O\n0.485185 0.273866 0.770971 O\n0.514815 0.726134 0.770971 O\n0.218085 0.513914 0.279856 O\n0.218085 0.486086 0.720144 O\n0.781915 0.486086 0.279856 O\n0.781915 0.513914 0.720144 O\n0.271432 0.226038 0.513101 O\n0.728568 0.226038 0.486899 O\n0.271432 0.773962 0.486899 O\n0.728568 0.773962 0.513101 O\n",
"nsites": 40,
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"elements": [
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],
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"density_atomic": 0.06594870231365182,
"volume": 606.5320256001418,
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"formula_full": "Ba4 Sr4 Tb4 Nb4 O24",
"formula_reduced": "BaSrTbNbO6",
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"spacegroup": 16
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{
"id": "mp-1195948",
"created_at": "2022-09-04T14:48:14.560499Z",
"structure_string": "Ag4 H4 Pb4 C8 S4 N8 O4\n1.0\n0.000000 4.110754 0.000000\n0.000000 0.000000 7.361863\n21.946783 0.000000 0.000000\nAg H Pb C S N O\n4 4 4 8 4 8 4\ndirect\n0.250000 0.509957 0.301730 Ag\n0.250000 0.990043 0.801730 Ag\n0.750000 0.490043 0.698270 Ag\n0.750000 0.009957 0.198270 Ag\n0.250000 0.789481 0.547880 H\n0.250000 0.710519 0.047880 H\n0.750000 0.210519 0.452120 H\n0.750000 0.289481 0.952120 H\n0.250000 0.191616 0.543493 Pb\n0.250000 0.308384 0.043493 Pb\n0.750000 0.808384 0.456507 Pb\n0.750000 0.691616 0.956507 Pb\n0.250000 0.462792 0.396669 C\n0.250000 0.037208 0.896669 C\n0.750000 0.537208 0.603331 C\n0.750000 0.962792 0.103331 C\n0.750000 0.537569 0.177020 C\n0.750000 0.962431 0.677020 C\n0.250000 0.462431 0.822980 C\n0.250000 0.037569 0.322980 C\n0.750000 0.645344 0.243134 S\n0.750000 0.854656 0.743134 S\n0.250000 0.354656 0.756866 S\n0.250000 0.145344 0.256866 S\n0.750000 0.461376 0.129582 N\n0.750000 0.038624 0.629582 N\n0.250000 0.538624 0.870418 N\n0.250000 0.961376 0.370418 N\n0.250000 0.409849 0.447183 N\n0.250000 0.090151 0.947183 N\n0.750000 0.590151 0.552817 N\n0.750000 0.909849 0.052817 N\n0.250000 0.872824 0.513237 O\n0.250000 0.627176 0.013237 O\n0.750000 0.127176 0.486763 O\n0.750000 0.372824 0.986763 O\n",
"nsites": 36,
"nelements": 7,
"elements": [
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"H",
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"C",
"S",
"N",
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],
"chemical_system": "Ag-C-H-N-O-Pb-S",
"density": 4.162031309862073,
"density_atomic": 0.05420288612910236,
"volume": 664.1712752020976,
"volume_molar": 11.110369188932582,
"formula_full": "Ag4 H4 Pb4 C8 S4 N8 O4",
"formula_reduced": "AgHPbC2SN2O",
"formula_anonymous": "ABCDEF2G2",
"energy": -229.23052597,
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"updated_at": "2021-11-28T01:40:04.772000Z",
"spacegroup": 62
},
{
"id": "mp-1105779",
"created_at": "2022-09-04T14:48:14.563922Z",
"structure_string": "Zn2 Hg6 S4 Cl8\n1.0\n3.720316 -6.429688 0.000000\n3.720316 6.429688 0.000000\n0.000000 0.000000 12.146834\nZn Hg S Cl\n2 6 4 8\ndirect\n0.999135 0.000865 0.768603 Zn\n0.000865 0.999135 0.268603 Zn\n0.484960 0.515040 0.012265 Hg\n0.480642 0.969956 0.012763 Hg\n0.030044 0.519358 0.012763 Hg\n0.515040 0.484960 0.512265 Hg\n0.519358 0.030044 0.512763 Hg\n0.969956 0.480642 0.512763 Hg\n0.333746 0.666254 0.134191 S\n0.666254 0.333746 0.634191 S\n0.995218 0.004782 0.587099 S\n0.004782 0.995218 0.087099 S\n0.667127 0.332873 0.931290 Cl\n0.332873 0.667127 0.431290 Cl\n0.170797 0.342471 0.846105 Cl\n0.657529 0.829203 0.846105 Cl\n0.170852 0.829148 0.843204 Cl\n0.829203 0.657529 0.346105 Cl\n0.342471 0.170797 0.346105 Cl\n0.829148 0.170852 0.343204 Cl\n",
"nsites": 20,
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"elements": [
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"volume": 581.1159843129469,
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"formula_full": "Zn2 Hg6 S4 Cl8",
"formula_reduced": "ZnHg3(SCl2)2",
"formula_anonymous": "AB2C3D4",
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"updated_at": "2021-11-28T01:38:35.442000Z",
"spacegroup": 36
},
{
"id": "mp-1215742",
"created_at": "2022-09-04T14:48:14.565589Z",
"structure_string": "Zn1 C2 S2 O2 F2\n1.0\n4.456759 0.000000 0.000000\n1.983826 4.140979 0.000000\n1.885287 0.093586 10.122018\nZn C S O F\n1 2 2 2 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.236095 0.213880 0.323390 C\n0.763905 0.786120 0.676610 C\n0.260426 0.272474 0.153667 S\n0.739574 0.727526 0.846333 S\n0.631042 0.261359 0.118350 O\n0.368958 0.738641 0.881650 O\n0.932359 0.235700 0.378615 F\n0.067641 0.764300 0.621385 F\n",
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"elements": [
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],
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"density": 1.987220948633721,
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"volume": 186.8053386089291,
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"formula_full": "Zn1 C2 S2 O2 F2",
"formula_reduced": "ZnC2S2(OF)2",
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"energy": -44.75140822,
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"updated_at": "2021-11-28T01:38:46.697000Z",
"spacegroup": 2
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{
"id": "mp-1047032",
"created_at": "2022-09-04T14:48:14.577014Z",
"structure_string": "Zn4 Bi4 As4 O20\n1.0\n7.255421 0.000000 0.000000\n0.000000 8.131348 0.000000\n0.000000 0.000000 8.999380\nZn Bi As O\n4 4 4 20\ndirect\n0.051358 0.743966 0.681688 Zn\n0.448642 0.256034 0.181688 Zn\n0.948642 0.243966 0.818312 Zn\n0.551358 0.756034 0.318312 Zn\n0.261686 0.751091 0.014842 Bi\n0.238314 0.248909 0.514842 Bi\n0.738314 0.251091 0.485158 Bi\n0.761686 0.748909 0.985158 Bi\n0.489607 0.129918 0.850751 As\n0.010393 0.870082 0.350751 As\n0.510393 0.629918 0.649249 As\n0.989607 0.370082 0.149249 As\n0.502517 0.945369 0.949539 O\n0.997483 0.054631 0.449539 O\n0.497483 0.445369 0.550461 O\n0.002517 0.554631 0.050461 O\n0.464236 0.288174 0.975291 O\n0.035764 0.711826 0.475291 O\n0.535764 0.788174 0.524709 O\n0.964236 0.211826 0.024709 O\n0.689668 0.154997 0.749249 O\n0.810332 0.845003 0.249249 O\n0.310332 0.654997 0.750751 O\n0.189668 0.345003 0.250751 O\n0.299227 0.122985 0.737192 O\n0.200773 0.877015 0.237192 O\n0.700773 0.622985 0.762808 O\n0.799227 0.377015 0.262808 O\n0.001475 0.848751 0.862192 O\n0.498525 0.151249 0.362192 O\n0.998525 0.348751 0.637808 O\n0.501475 0.651249 0.137808 O\n",
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"formula_full": "Zn4 Bi4 As4 O20",
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{
"id": "mp-1223400",
"created_at": "2022-09-04T14:48:14.605837Z",
"structure_string": "K1 Nb1 Cl6\n1.0\n6.530307 -3.647483 0.000000\n6.530307 3.647483 0.000000\n4.493017 0.000000 5.980121\nK Nb Cl\n1 1 6\ndirect\n0.712787 0.712787 0.712787 K\n0.998137 0.998137 0.998137 Nb\n0.228911 0.769811 0.769811 Cl\n0.769811 0.769811 0.228911 Cl\n0.769811 0.228911 0.769811 Cl\n0.762896 0.225936 0.225936 Cl\n0.225936 0.225936 0.762896 Cl\n0.225936 0.762896 0.225936 Cl\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.009333906194372,
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"volume": 284.88320209915236,
"volume_molar": 21.445084290007788,
"formula_full": "K1 Nb1 Cl6",
"formula_reduced": "KNbCl6",
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"spacegroup": 160
},
{
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