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{
"id": "mp-758587",
"created_at": "2022-09-04T14:46:19.689675Z",
"structure_string": "Li8 Cu4 P4 O16\n1.0\n5.078076 0.000000 0.000000\n0.000000 6.254417 0.000000\n0.000000 0.000000 10.669229\nLi Cu P O\n8 4 4 16\ndirect\n0.176852 0.496712 0.093145 Li\n0.323148 0.496712 0.593145 Li\n0.323148 0.003288 0.593145 Li\n0.176852 0.003288 0.093145 Li\n0.676852 0.996712 0.406855 Li\n0.823148 0.996712 0.906855 Li\n0.823148 0.503288 0.906855 Li\n0.676852 0.503288 0.406855 Li\n0.168380 0.750000 0.338753 Cu\n0.331620 0.750000 0.838753 Cu\n0.668380 0.250000 0.161247 Cu\n0.831620 0.250000 0.661247 Cu\n0.670026 0.750000 0.157161 P\n0.829974 0.750000 0.657161 P\n0.329974 0.250000 0.842839 P\n0.170026 0.250000 0.342839 P\n0.785157 0.547413 0.090678 O\n0.714843 0.547413 0.590678 O\n0.365022 0.750000 0.148500 O\n0.744202 0.750000 0.798110 O\n0.755798 0.750000 0.298110 O\n0.134978 0.750000 0.648500 O\n0.714843 0.952587 0.590678 O\n0.785157 0.952587 0.090678 O\n0.285157 0.047413 0.409322 O\n0.214843 0.047413 0.909322 O\n0.634978 0.250000 0.851500 O\n0.865022 0.250000 0.351500 O\n0.255798 0.250000 0.201890 O\n0.244202 0.250000 0.701890 O\n0.214843 0.452587 0.909322 O\n0.285157 0.452587 0.409322 O\n",
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],
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"formula_full": "Li8 Cu4 P4 O16",
"formula_reduced": "Li2CuPO4",
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"updated_at": "2021-11-28T01:37:22.961000Z",
"spacegroup": 62
},
{
"id": "mp-1226394",
"created_at": "2022-09-04T14:46:19.732358Z",
"structure_string": "Cr4 Cu2 Se6 Br2\n1.0\n6.456807 -3.725186 0.000000\n6.456807 3.725186 0.000000\n4.307601 0.000000 6.083744\nCr Cu Se Br\n4 2 6 2\ndirect\n0.500000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.111648 0.111648 0.111648 Cu\n0.888352 0.888352 0.888352 Cu\n0.740415 0.279111 0.740415 Se\n0.279111 0.740415 0.740415 Se\n0.740415 0.740415 0.279111 Se\n0.259585 0.720889 0.259585 Se\n0.720889 0.259585 0.259585 Se\n0.259585 0.259585 0.720889 Se\n0.744688 0.744688 0.744688 Br\n0.255312 0.255312 0.255312 Br\n",
"nsites": 14,
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"elements": [
"Cr",
"Cu",
"Se",
"Br"
],
"chemical_system": "Br-Cr-Cu-Se",
"density": 5.496000652948564,
"density_atomic": 0.04783671426249346,
"volume": 292.6622410389241,
"volume_molar": 12.588951504810353,
"formula_full": "Cr4 Cu2 Se6 Br2",
"formula_reduced": "Cr2CuSe3Br",
"formula_anonymous": "ABC2D3",
"energy": -81.4175142,
"energy_per_atom": -5.815536728571429,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -77.5175142,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.002000Z",
"spacegroup": 166
},
{
"id": "mp-1217630",
"created_at": "2022-09-04T14:46:19.733263Z",
"structure_string": "Tb3 Sm1 Ni4\n1.0\n3.749538 0.000000 0.000000\n0.000000 4.271276 0.000000\n0.000000 0.000000 10.205235\nTb Sm Ni\n3 1 4\ndirect\n0.000000 0.500000 0.861776 Tb\n0.000000 0.000000 0.135969 Tb\n0.500000 0.000000 0.639155 Tb\n0.500000 0.500000 0.361413 Sm\n0.500000 0.500000 0.072582 Ni\n0.000000 0.500000 0.575138 Ni\n0.000000 0.000000 0.427316 Ni\n0.500000 0.000000 0.926651 Ni\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Sm",
"Ni"
],
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"density": 8.756941248225838,
"density_atomic": 0.048947620291375435,
"volume": 163.4400191955726,
"volume_molar": 12.303235017660505,
"formula_full": "Tb3 Sm1 Ni4",
"formula_reduced": "Tb3SmNi4",
"formula_anonymous": "AB3C4",
"energy": -45.07374791,
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"updated_at": "2021-11-28T01:37:29.038000Z",
"spacegroup": 25
},
{
"id": "mp-1080359",
"created_at": "2022-09-04T14:46:19.735444Z",
"structure_string": "Ce12 Se24\n1.0\n-8.281607 8.281607 8.281607\n8.281607 -8.281607 8.281607\n8.281607 8.281607 -8.281607\nCe Se\n12 24\ndirect\n0.234320 0.066898 0.613664 Ce\n0.620656 0.886336 0.953235 Ce\n0.667422 0.546765 0.433102 Ce\n0.546765 0.433102 0.667422 Ce\n0.066898 0.613664 0.234320 Ce\n0.886336 0.953235 0.620656 Ce\n0.265680 0.879344 0.832578 Ce\n0.879344 0.832578 0.265680 Ce\n0.832578 0.265680 0.879344 Ce\n0.953235 0.620656 0.886336 Ce\n0.433102 0.667422 0.546765 Ce\n0.613664 0.234320 0.066898 Ce\n0.105148 0.991367 0.387655 Se\n0.717493 0.112345 0.103712 Se\n0.613782 0.396288 0.508633 Se\n0.396288 0.508633 0.613782 Se\n0.991367 0.387655 0.105148 Se\n0.112345 0.103712 0.717493 Se\n0.394852 0.782507 0.886218 Se\n0.782507 0.886218 0.394852 Se\n0.886218 0.394852 0.782507 Se\n0.103712 0.717493 0.112345 Se\n0.508633 0.613782 0.396288 Se\n0.387655 0.105148 0.991367 Se\n0.643660 0.250000 0.893660 Se\n0.750000 0.606340 0.856340 Se\n0.893660 0.643660 0.250000 Se\n0.250000 0.893660 0.643660 Se\n0.606340 0.856340 0.750000 Se\n0.856340 0.750000 0.606340 Se\n0.436721 0.250000 0.686721 Se\n0.750000 0.813279 0.063279 Se\n0.686721 0.436721 0.250000 Se\n0.250000 0.686721 0.436721 Se\n0.813279 0.063279 0.750000 Se\n0.063279 0.750000 0.813279 Se\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 2.6139376608643534,
"density_atomic": 0.015845234002298585,
"volume": 2271.976544794332,
"volume_molar": 38.006007100471976,
"formula_full": "Ce12 Se24",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -205.86427104,
"energy_per_atom": -5.718451973333334,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.723000Z",
"spacegroup": 199
},
{
"id": "mp-784",
"created_at": "2022-09-04T14:46:19.740892Z",
"structure_string": "K2 Zn26\n1.0\n0.000000 6.189921 6.189921\n6.189921 0.000000 6.189921\n6.189921 6.189921 0.000000\nK Zn\n2 26\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.439494 0.200600 0.799400 Zn\n0.939494 0.700600 0.060506 Zn\n0.700600 0.939494 0.299400 Zn\n0.299400 0.700600 0.939494 Zn\n0.939494 0.060506 0.299400 Zn\n0.700600 0.060506 0.939494 Zn\n0.299400 0.939494 0.060506 Zn\n0.799400 0.439494 0.200600 Zn\n0.200600 0.799400 0.439494 Zn\n0.439494 0.560506 0.200600 Zn\n0.439494 0.799400 0.560506 Zn\n0.200600 0.560506 0.799400 Zn\n0.560506 0.439494 0.799400 Zn\n0.560506 0.200600 0.439494 Zn\n0.799400 0.200600 0.560506 Zn\n0.060506 0.939494 0.700600 Zn\n0.060506 0.299400 0.939494 Zn\n0.939494 0.299400 0.700600 Zn\n0.060506 0.700600 0.299400 Zn\n0.299400 0.060506 0.700600 Zn\n0.700600 0.299400 0.060506 Zn\n0.200600 0.439494 0.560506 Zn\n0.799400 0.560506 0.439494 Zn\n0.560506 0.799400 0.200600 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n",
"nsites": 28,
"nelements": 2,
"elements": [
"K",
"Zn"
],
"chemical_system": "K-Zn",
"density": 6.227279728914251,
"density_atomic": 0.0590299909719637,
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"updated_at": "2021-11-28T01:37:24.473000Z",
"spacegroup": 226
},
{
"id": "mp-1443493",
"created_at": "2022-09-04T14:46:19.770906Z",
"structure_string": "Mg2 Si2 Ni2 O10\n1.0\n5.257837 0.000000 0.000000\n-1.524122 5.066944 0.000000\n-1.696057 -2.424283 6.181373\nMg Si Ni O\n2 2 2 10\ndirect\n0.839079 0.674422 0.250360 Mg\n0.160921 0.325578 0.749640 Mg\n0.178055 0.324969 0.242549 Si\n0.827223 0.678830 0.742739 Si\n0.503009 0.002199 0.492377 Ni\n0.502734 0.002506 0.992348 Ni\n0.414712 0.347779 0.123596 O\n0.158944 0.100291 0.367305 O\n0.588669 0.656854 0.859874 O\n0.846716 0.901538 0.615930 O\n0.780455 0.363739 0.577420 O\n0.136893 0.735506 0.917165 O\n0.226670 0.640000 0.408915 O\n0.867989 0.270124 0.068566 O\n0.410600 0.089675 0.742731 O\n0.595033 0.915026 0.241873 O\n",
"nsites": 16,
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"elements": [
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"Ni",
"O"
],
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"density": 3.8535251496336147,
"density_atomic": 0.09715872546680847,
"volume": 164.67898197641495,
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"formula_full": "Mg2 Si2 Ni2 O10",
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"energy": -108.87237521,
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"spacegroup": 1
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{
"id": "mp-570539",
"created_at": "2022-09-04T14:46:19.771554Z",
"structure_string": "Rb24 As56\n1.0\n13.397770 0.000000 0.000000\n0.000000 7.797220 0.000000\n0.000000 0.877785 27.559130\nRb As\n24 56\ndirect\n0.950611 0.104926 0.099541 Rb\n0.105037 0.185392 0.264188 Rb\n0.551885 0.187111 0.951759 Rb\n0.948115 0.187111 0.451759 Rb\n0.978604 0.290346 0.626739 Rb\n0.621438 0.586692 0.704834 Rb\n0.894963 0.814608 0.735812 Rb\n0.841309 0.390397 0.934169 Rb\n0.450611 0.895074 0.400459 Rb\n0.605037 0.814608 0.235812 Rb\n0.051885 0.812889 0.548241 Rb\n0.549389 0.104926 0.599541 Rb\n0.049389 0.895074 0.900459 Rb\n0.158691 0.609603 0.065831 Rb\n0.021396 0.709654 0.373261 Rb\n0.121438 0.413308 0.795166 Rb\n0.341309 0.609603 0.565831 Rb\n0.448115 0.812889 0.048241 Rb\n0.878562 0.586692 0.204834 Rb\n0.521396 0.290346 0.126739 Rb\n0.394963 0.185392 0.764188 Rb\n0.378562 0.413308 0.295166 Rb\n0.658691 0.390397 0.434169 Rb\n0.478604 0.709654 0.873261 Rb\n0.392925 0.810585 0.688277 As\n0.802402 0.983016 0.578986 As\n0.841151 0.721362 0.467837 As\n0.687565 0.260548 0.229416 As\n0.892925 0.189415 0.811723 As\n0.196265 0.306222 0.390674 As\n0.803735 0.693778 0.609326 As\n0.283335 0.544159 0.698226 As\n0.187565 0.739452 0.270584 As\n0.158265 0.452411 0.932568 As\n0.341151 0.278638 0.032163 As\n0.868068 0.059926 0.313753 As\n0.331721 0.919974 0.273481 As\n0.791017 0.977488 0.850590 As\n0.124778 0.634878 0.667771 As\n0.582894 0.765360 0.517147 As\n0.716665 0.455841 0.301774 As\n0.107075 0.810585 0.188277 As\n0.302402 0.016984 0.921014 As\n0.303735 0.306222 0.890674 As\n0.917106 0.765360 0.017147 As\n0.770333 0.943213 0.998522 As\n0.708983 0.977488 0.350590 As\n0.208983 0.022512 0.149410 As\n0.696265 0.693778 0.109326 As\n0.131932 0.940074 0.686247 As\n0.631932 0.059926 0.813753 As\n0.841735 0.547589 0.067432 As\n0.291017 0.022512 0.649410 As\n0.607075 0.189415 0.311723 As\n0.831721 0.080026 0.226519 As\n0.875222 0.365122 0.332229 As\n0.812435 0.260548 0.729416 As\n0.668279 0.080026 0.726519 As\n0.341735 0.452411 0.432568 As\n0.624778 0.365122 0.832229 As\n0.417106 0.234640 0.482853 As\n0.658265 0.547589 0.567432 As\n0.375222 0.634878 0.167771 As\n0.082894 0.234640 0.982853 As\n0.229667 0.056787 0.001478 As\n0.334958 0.483988 0.966769 As\n0.197598 0.016984 0.421014 As\n0.216665 0.544159 0.198226 As\n0.168279 0.919974 0.773481 As\n0.312435 0.739452 0.770584 As\n0.665042 0.516012 0.033231 As\n0.658849 0.721362 0.967837 As\n0.270333 0.056787 0.501478 As\n0.158849 0.278638 0.532163 As\n0.729667 0.943213 0.498522 As\n0.697598 0.983016 0.078986 As\n0.368068 0.940074 0.186247 As\n0.165042 0.483988 0.466769 As\n0.834958 0.516012 0.533231 As\n0.783335 0.455841 0.801774 As\n",
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"formula_full": "Rb24 As56",
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"spacegroup": 14
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{
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