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{
"id": "mp-1522937",
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"structure_string": "Sr1 Pr1 Mn1 Nb1 O6\n1.0\n-0.000000 -4.083266 -4.083266\n4.083266 0.000000 -4.083266\n4.083266 -4.083266 -0.000000\nSr Pr Mn Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Nb\n0.743737 0.256263 0.256263 O\n0.256263 0.743737 0.743737 O\n0.743737 0.256263 0.743737 O\n0.256263 0.743737 0.256263 O\n0.743737 0.743737 0.256263 O\n0.256263 0.256263 0.743737 O\n",
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{
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{
"id": "mp-1518344",
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"structure_string": "Sr1 Pr1 Ni1 Bi1 O6\n1.0\n0.000000 -4.094074 -4.094074\n4.094074 -0.000000 -4.094074\n4.094074 -4.094074 -0.000000\nSr Pr Ni Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Ni\n-0.000000 -0.000000 0.000000 Bi\n0.745355 0.254645 0.254645 O\n0.254645 0.745355 0.745355 O\n0.745355 0.254645 0.745355 O\n0.254645 0.745355 0.254645 O\n0.745355 0.745355 0.254645 O\n0.254645 0.254645 0.745355 O\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Bi-Ni-O-Pr-Sr",
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"volume": 137.24516711369728,
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"formula_full": "Sr1 Pr1 Ni1 Bi1 O6",
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"updated_at": "2021-11-28T01:35:41.435000Z",
"spacegroup": 216
},
{
"id": "mp-1218113",
"created_at": "2022-09-04T14:42:24.866670Z",
"structure_string": "Sr2 Pr2 Ni2 Ru2 O12\n1.0\n5.655540 0.000000 0.000000\n0.000000 5.577539 0.000000\n0.000000 5.567343 7.899062\nSr Pr Ni Ru O\n2 2 2 2 12\ndirect\n0.215842 0.245130 0.249509 Sr\n0.784158 0.245130 0.749509 Sr\n0.302322 0.761313 0.751650 Pr\n0.697678 0.761313 0.251650 Pr\n0.756098 0.500682 0.000800 Ni\n0.243902 0.500682 0.500800 Ni\n0.753317 0.000415 0.499716 Ru\n0.246683 0.000415 0.999716 Ru\n0.762281 0.332815 0.256041 O\n0.237719 0.332815 0.756041 O\n0.728667 0.689329 0.744423 O\n0.271333 0.689329 0.244423 O\n0.038457 0.151675 0.544331 O\n0.961543 0.151675 0.044331 O\n0.475962 0.825708 0.460481 O\n0.524038 0.825708 0.960481 O\n0.949813 0.757080 0.455339 O\n0.050187 0.757080 0.955339 O\n0.535292 0.235853 0.537711 O\n0.464708 0.235853 0.037711 O\n",
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"elements": [
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"formula_full": "Sr2 Pr2 Ni2 Ru2 O12",
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{
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"created_at": "2022-09-04T14:39:13.904471Z",
"structure_string": "Sr4 Pr4 O12\n1.0\n6.179822 0.000000 0.000000\n0.000000 6.393694 0.000000\n0.000000 0.000000 8.887466\nSr Pr O\n4 4 12\ndirect\n0.977429 0.053235 0.250000 Sr\n0.477429 0.446765 0.750000 Sr\n0.522571 0.553235 0.250000 Sr\n0.022571 0.946765 0.750000 Sr\n0.000000 0.500000 0.000000 Pr\n0.500000 0.000000 0.000000 Pr\n0.500000 0.000000 0.500000 Pr\n0.000000 0.500000 0.500000 Pr\n0.703039 0.295774 0.427994 O\n0.203039 0.204226 0.572006 O\n0.796961 0.795774 0.072006 O\n0.296961 0.704226 0.927994 O\n0.296961 0.704226 0.572006 O\n0.796961 0.795774 0.427994 O\n0.203039 0.204226 0.927994 O\n0.703039 0.295774 0.072006 O\n0.131195 0.436240 0.250000 O\n0.631195 0.063760 0.750000 O\n0.368805 0.936240 0.250000 O\n0.868805 0.563760 0.750000 O\n",
"nsites": 20,
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"density": 5.230450051142066,
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"volume": 351.1605864581457,
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"formula_full": "Sr4 Pr4 O12",
"formula_reduced": "SrPrO3",
"formula_anonymous": "ABC3",
"energy": -145.24759241,
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"updated_at": "2021-11-28T01:34:30.768000Z",
"spacegroup": 62
},
{
"id": "mp-38240",
"created_at": "2022-09-04T14:45:55.911625Z",
"structure_string": "Sr2 Pr4 S8\n1.0\n-4.371954 4.371954 4.372862\n4.371954 -4.371954 4.372862\n4.371954 4.371954 -4.372862\nSr Pr S\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.875000 0.497693 0.122693 Pr\n0.375000 0.752307 0.877307 Pr\n0.247693 0.125000 0.622693 Pr\n0.502307 0.625000 0.377307 Pr\n0.615727 0.018530 0.749182 S\n0.616545 0.519349 0.750818 S\n0.134273 0.383455 0.902803 S\n0.768530 0.865727 0.249182 S\n0.981470 0.730651 0.597197 S\n0.269349 0.866545 0.250818 S\n0.133455 0.384273 0.402803 S\n0.480651 0.231470 0.097197 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Pr-S-Sr",
"density": 4.943854737852983,
"density_atomic": 0.04187464176785,
"volume": 334.3312183448635,
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"formula_full": "Sr2 Pr4 S8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 122
},
{
"id": "mp-1218030",
"created_at": "2022-09-04T14:39:35.703893Z",
"structure_string": "Sr2 Pr2 Sc2 O8\n1.0\n2.858333 -6.226321 0.000000\n2.858333 6.226321 0.000000\n0.000000 0.000000 5.887512\nSr Pr Sc O\n2 2 2 8\ndirect\n0.604256 0.395744 0.513416 Sr\n0.395744 0.604256 0.013416 Sr\n0.891099 0.108901 0.483779 Pr\n0.108901 0.891099 0.983779 Pr\n0.254108 0.745892 0.495572 Sc\n0.745892 0.254108 0.995572 Sc\n0.016928 0.472621 0.741325 O\n0.983072 0.527379 0.241325 O\n0.472621 0.016928 0.241325 O\n0.527379 0.983072 0.741325 O\n0.583375 0.416625 0.936567 O\n0.930032 0.069968 0.088015 O\n0.416625 0.583375 0.436567 O\n0.069968 0.930032 0.588015 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.348382972177013,
"density_atomic": 0.06680698988341591,
"volume": 209.5589102941359,
"volume_molar": 9.014237537882138,
"formula_full": "Sr2 Pr2 Sc2 O8",
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"spacegroup": 36
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{
"id": "mp-1217978",
"created_at": "2022-09-04T14:41:51.579079Z",
"structure_string": "Sr1 Pr1 Sc1 O4\n1.0\n-2.021864 2.021864 6.307222\n2.021864 -2.021864 6.307222\n2.021864 2.021864 -6.307222\nSr Pr Sc O\n1 1 1 4\ndirect\n0.646793 0.646793 0.000000 Sr\n0.361086 0.361086 0.000000 Pr\n0.004913 0.004913 0.000000 Sc\n0.489993 0.989993 0.500000 O\n0.989993 0.489993 0.500000 O\n0.831221 0.831221 0.000000 O\n0.176000 0.176000 0.000000 O\n",
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"formula_full": "Sr1 Pr1 Sc1 O4",
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"spacegroup": 107
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{
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"created_at": "2022-09-04T14:45:00.032954Z",
"structure_string": "Sr2 Pr4 Se8\n1.0\n-4.554850 4.554850 4.550462\n4.554850 -4.554850 4.550462\n4.554850 4.554850 -4.550462\nSr Pr Se\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.998271 0.375000 0.123271 Pr\n0.625000 0.748271 0.623271 Pr\n0.251729 0.875000 0.876729 Pr\n0.125000 0.001729 0.376729 Pr\n0.367099 0.270226 0.249384 Se\n0.882901 0.632285 0.403127 Se\n0.229158 0.479774 0.596873 Se\n0.882285 0.632901 0.903127 Se\n0.367715 0.770842 0.250616 Se\n0.520226 0.117099 0.749384 Se\n0.729774 0.979158 0.096873 Se\n0.020842 0.117715 0.750616 Se\n",
"nsites": 14,
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],
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"density": 6.026713265795769,
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"volume": 377.6275249344496,
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"formula_full": "Sr2 Pr4 Se8",
"formula_reduced": "Sr(PrSe2)2",
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"energy": -81.43948401,
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{
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"created_at": "2022-09-04T14:40:27.139579Z",
"structure_string": "Sr1 P2 Ru2\n1.0\n-2.033276 2.033276 5.639056\n2.033276 -2.033276 5.639056\n2.033276 2.033276 -5.639056\nSr P Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.648844 0.648844 0.000000 P\n0.351156 0.351156 0.000000 P\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n",
"nsites": 5,
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"elements": [
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],
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"density": 6.262845368373162,
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"volume": 93.25219596965128,
"volume_molar": 11.231557006166895,
"formula_full": "Sr1 P2 Ru2",
"formula_reduced": "Sr(PRu)2",
"formula_anonymous": "AB2C2",
"energy": -35.70288315,
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"updated_at": "2021-11-28T01:34:46.322000Z",
"spacegroup": 139
},
{
"id": "mp-1217973",
"created_at": "2022-09-04T14:43:36.696231Z",
"structure_string": "Sr1 Pr1 V1 O4\n1.0\n-1.956227 1.956227 6.342282\n1.956227 -1.956227 6.342282\n1.956227 1.956227 -6.342282\nSr Pr V O\n1 1 1 4\ndirect\n0.645610 0.645610 0.000000 Sr\n0.357929 0.357929 0.000000 Pr\n0.003000 0.003000 0.000000 V\n0.992278 0.492278 0.500000 O\n0.492278 0.992278 0.500000 O\n0.834298 0.834298 0.000000 O\n0.174608 0.174608 0.000000 O\n",
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"volume": 97.08318980557686,
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"formula_full": "Sr1 Pr1 V1 O4",
"formula_reduced": "SrPrVO4",
"formula_anonymous": "ABCD4",
"energy": -57.45673758,
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"updated_at": "2021-11-28T01:36:14.364000Z",
"spacegroup": 107
},
{
"id": "mp-1522887",
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"structure_string": "Sr1 Pr1 V1 Sn1 O6\n1.0\n0.000000 -4.031175 -4.031175\n4.031175 0.000000 -4.031175\n4.031175 -4.031175 0.000000\nSr Pr V Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Sn\n0.747709 0.252291 0.252291 O\n0.252291 0.747709 0.747709 O\n0.747709 0.252291 0.747709 O\n0.252291 0.747709 0.252291 O\n0.747709 0.747709 0.252291 O\n0.252291 0.252291 0.747709 O\n",
"nsites": 10,
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"elements": [
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],
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"volume_molar": 7.88997912314944,
"formula_full": "Sr1 Pr1 V1 Sn1 O6",
"formula_reduced": "SrPrVSnO6",
"formula_anonymous": "ABCDE6",
"energy": -76.67415759000001,
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"updated_at": "2021-11-28T01:35:04.939000Z",
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}
]
}