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{
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{
"id": "mp-1244685",
"created_at": "2022-09-04T14:41:12.999300Z",
"structure_string": "Ca2 Ti2 Mn2 P6 O24\n1.0\n8.941043 -0.057484 -0.052528\n4.672034 7.473141 -0.024938\n4.662333 2.565268 7.048463\nCa Ti Mn P O\n2 2 2 6 24\ndirect\n0.997353 0.998671 0.998013 Ca\n0.497110 0.499243 0.497487 Ca\n0.147930 0.145343 0.147865 Ti\n0.649225 0.646853 0.645133 Ti\n0.353797 0.356179 0.348421 Mn\n0.849435 0.851380 0.857765 Mn\n0.039443 0.462192 0.751374 P\n0.454662 0.747959 0.043333 P\n0.754803 0.039335 0.462306 P\n0.255680 0.964447 0.538504 P\n0.541158 0.248165 0.957882 P\n0.956839 0.542629 0.250196 P\n0.112654 0.519622 0.292055 O\n0.299999 0.129477 0.500904 O\n0.053885 0.273592 0.924336 O\n0.518079 0.289032 0.117356 O\n0.007259 0.625167 0.795585 O\n0.225412 0.438318 0.586205 O\n0.267030 0.919225 0.058057 O\n0.427054 0.576396 0.230266 O\n0.208163 0.000642 0.371940 O\n0.590663 0.227268 0.438180 O\n0.094327 0.941825 0.725586 O\n0.372731 0.203933 0.998896 O\n0.609230 0.786808 0.026408 O\n0.926429 0.051666 0.275755 O\n0.428318 0.776854 0.550270 O\n0.799328 0.004535 0.625257 O\n0.557322 0.420096 0.769019 O\n0.727338 0.078905 0.931786 O\n0.770165 0.556532 0.421212 O\n0.998994 0.372149 0.204456 O\n0.498434 0.703104 0.872194 O\n0.929614 0.730336 0.079980 O\n0.707520 0.871902 0.500027 O\n0.872607 0.500207 0.705981 O\n",
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],
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"volume_molar": 7.939761135573099,
"formula_full": "Ca2 Ti2 Mn2 P6 O24",
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"updated_at": "2021-11-28T01:35:12.545000Z",
"spacegroup": 9
},
{
"id": "mp-862939",
"created_at": "2022-09-04T14:41:13.001144Z",
"structure_string": "Pm1 Mg1 Cd2\n1.0\n0.000000 3.663451 3.663451\n3.663451 0.000000 3.663451\n3.663451 3.663451 0.000000\nPm Mg Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n",
"nsites": 4,
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"elements": [
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"Mg",
"Cd"
],
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"density": 6.655552724182621,
"density_atomic": 0.040677929047723424,
"volume": 98.33342290624462,
"volume_molar": 14.804442853850334,
"formula_full": "Pm1 Mg1 Cd2",
"formula_reduced": "PmMgCd2",
"formula_anonymous": "ABC2",
"energy": -9.53140526,
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"updated_at": "2021-11-28T01:35:17.055000Z",
"spacegroup": 225
},
{
"id": "mp-1183634",
"created_at": "2022-09-04T14:41:13.001674Z",
"structure_string": "Cd1 Ag1 Au2\n1.0\n0.000000 3.353627 3.353627\n3.353627 0.000000 3.353627\n3.353627 3.353627 0.000000\nCd Ag Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Ag\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ag-Au-Cd",
"density": 13.520519082676463,
"density_atomic": 0.05302561609713649,
"volume": 75.4352385585202,
"volume_molar": 11.357040621589702,
"formula_full": "Cd1 Ag1 Au2",
"formula_reduced": "CdAgAu2",
"formula_anonymous": "ABC2",
"energy": -10.74572264,
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"updated_at": "2021-11-28T01:35:17.499000Z",
"spacegroup": 225
},
{
"id": "mp-1226777",
"created_at": "2022-09-04T14:41:13.011322Z",
"structure_string": "Cd1 Ag2 Sn1 Se4\n1.0\n4.368626 0.000000 0.000000\n0.000000 7.135387 0.000000\n0.000000 0.004333 7.536473\nCd Ag Sn Se\n1 2 1 4\ndirect\n0.000000 0.116347 0.829255 Cd\n0.500000 0.118090 0.338827 Ag\n0.500000 0.641083 0.674075 Ag\n0.000000 0.635209 0.153655 Sn\n0.500000 0.501157 0.328737 Se\n0.000000 0.503377 0.835929 Se\n0.500000 0.009452 0.667559 Se\n0.000000 0.995685 0.171961 Se\n",
"nsites": 8,
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"density": 5.3910184335305695,
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"volume": 234.925709179003,
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"formula_full": "Cd1 Ag2 Sn1 Se4",
"formula_reduced": "CdAg2SnSe4",
"formula_anonymous": "ABC2D4",
"energy": -28.84080246,
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"updated_at": "2021-11-28T01:35:10.900000Z",
"spacegroup": 6
},
{
"id": "mp-1208024",
"created_at": "2022-09-04T14:41:13.059949Z",
"structure_string": "Tm12 Co5 Bi1\n1.0\n-4.641442 4.649651 4.895314\n4.641442 -4.649651 4.895314\n4.641442 4.649651 -4.895314\nTm Co Bi\n12 5 1\ndirect\n0.284485 0.182556 0.467041 Tm\n0.715515 0.817444 0.532959 Tm\n0.284485 0.817444 0.101928 Tm\n0.715515 0.182556 0.898072 Tm\n0.619123 0.311320 0.307803 Tm\n0.380877 0.688680 0.692197 Tm\n0.003517 0.311320 0.692197 Tm\n0.996483 0.688680 0.307803 Tm\n0.211215 0.407694 0.196480 Tm\n0.788785 0.592306 0.803520 Tm\n0.211215 0.014735 0.803520 Tm\n0.788785 0.985265 0.196480 Tm\n0.000000 0.374808 0.374808 Co\n0.000000 0.625192 0.625192 Co\n0.388018 0.888018 0.500000 Co\n0.611982 0.111982 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Bi\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Bi-Co-Tm",
"density": 9.944955797985843,
"density_atomic": 0.042595005214098446,
"volume": 422.5847586947169,
"volume_molar": 14.13813833272344,
"formula_full": "Tm12 Co5 Bi1",
"formula_reduced": "Tm12Co5Bi",
"formula_anonymous": "AB5C12",
"energy": -98.85045395,
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"updated_at": "2021-11-28T01:35:11.167000Z",
"spacegroup": 71
},
{
"id": "mp-31370",
"created_at": "2022-09-04T14:41:12.974207Z",
"structure_string": "Na16 S16 O40\n1.0\n5.520250 0.000000 0.000000\n0.000000 9.316369 0.000000\n0.000000 7.151268 22.099779\nNa S O\n16 16 40\ndirect\n0.231135 0.346191 0.233604 Na\n0.731135 0.653809 0.266396 Na\n0.768865 0.653809 0.766396 Na\n0.268865 0.346191 0.733604 Na\n0.266539 0.917421 0.816009 Na\n0.766539 0.082579 0.683991 Na\n0.733461 0.082579 0.183991 Na\n0.233461 0.917421 0.316009 Na\n0.274535 0.420798 0.069406 Na\n0.774535 0.579202 0.430594 Na\n0.725465 0.579202 0.930594 Na\n0.225465 0.420798 0.569406 Na\n0.317522 0.844447 0.984818 Na\n0.817522 0.155553 0.515182 Na\n0.682478 0.155553 0.015182 Na\n0.182478 0.844447 0.484818 Na\n0.761151 0.176078 0.810462 S\n0.261151 0.823922 0.689538 S\n0.238849 0.823922 0.189538 S\n0.738849 0.176078 0.310462 S\n0.766877 0.476335 0.149459 S\n0.266877 0.523665 0.350541 S\n0.233123 0.523665 0.850541 S\n0.733123 0.476335 0.649459 S\n0.799085 0.679968 0.061114 S\n0.299085 0.320032 0.438886 S\n0.200915 0.320032 0.938886 S\n0.700915 0.679968 0.561114 S\n0.777036 0.968249 0.897191 S\n0.277036 0.031751 0.602809 S\n0.222964 0.031751 0.102809 S\n0.722964 0.968249 0.397191 S\n0.895934 0.635050 0.524206 O\n0.395934 0.364950 0.975794 O\n0.104066 0.364950 0.475794 O\n0.604066 0.635050 0.024206 O\n0.995753 0.440085 0.654864 O\n0.495753 0.559915 0.845136 O\n0.004247 0.559915 0.345136 O\n0.504247 0.440085 0.154864 O\n0.638144 0.519976 0.701565 O\n0.138144 0.480024 0.798435 O\n0.361856 0.480024 0.298435 O\n0.861856 0.519976 0.201565 O\n0.536965 0.135616 0.274319 O\n0.036965 0.864384 0.225681 O\n0.463035 0.864384 0.725681 O\n0.963035 0.135616 0.774319 O\n0.875699 0.849209 0.384499 O\n0.375699 0.150791 0.115501 O\n0.124301 0.150791 0.615501 O\n0.624301 0.849209 0.884499 O\n0.824186 0.011848 0.448679 O\n0.324186 0.988152 0.051321 O\n0.175814 0.988152 0.551321 O\n0.675814 0.011848 0.948679 O\n0.463237 0.925831 0.405543 O\n0.963237 0.074169 0.094457 O\n0.536763 0.074169 0.594457 O\n0.036763 0.925831 0.905543 O\n0.980658 0.145460 0.286486 O\n0.480658 0.854540 0.213514 O\n0.019342 0.854540 0.713514 O\n0.519342 0.145460 0.786486 O\n0.454007 0.649163 0.540331 O\n0.954007 0.350837 0.959669 O\n0.545993 0.350837 0.459669 O\n0.045993 0.649163 0.040331 O\n0.584951 0.352133 0.639536 O\n0.084951 0.647867 0.860464 O\n0.415049 0.647867 0.360464 O\n0.915049 0.352133 0.139536 O\n",
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],
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"density": 2.2219934788833315,
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"volume": 1136.5625942471252,
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"formula_full": "Na16 S16 O40",
"formula_reduced": "Na2S2O5",
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"spacegroup": 14
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{
"id": "mp-746",
"created_at": "2022-09-04T14:41:12.978101Z",
"structure_string": "Sr10 Si6\n1.0\n-4.039017 4.039017 7.936744\n4.039017 -4.039017 7.936744\n4.039017 4.039017 -7.936744\nSr Si\n10 6\ndirect\n0.038975 0.178971 0.500000 Sr\n0.538975 0.038975 0.860004 Sr\n0.178971 0.678971 0.139996 Sr\n0.461025 0.961025 0.139996 Sr\n0.678971 0.538975 0.500000 Sr\n0.961025 0.821029 0.500000 Sr\n0.321029 0.461025 0.500000 Sr\n0.821029 0.321029 0.860004 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.107670 0.607670 0.715340 Si\n0.607670 0.892330 0.500000 Si\n0.392330 0.107670 0.500000 Si\n0.892330 0.392330 0.284660 Si\n0.750000 0.750000 0.000000 Si\n0.250000 0.250000 0.000000 Si\n",
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"formula_full": "Sr10 Si6",
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"spacegroup": 140
},
{
"id": "mp-1147571",
"created_at": "2022-09-04T14:41:12.979742Z",
"structure_string": "K1 Cu2 Ge1 S4\n1.0\n-3.128462 3.128462 4.313843\n3.128462 -3.128462 4.313843\n3.128462 3.128462 -4.313843\nK Cu Ge S\n1 2 1 4\ndirect\n0.500000 0.500000 0.000000 K\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.000000 0.000000 0.000000 Ge\n0.359750 0.958491 0.000000 S\n0.958491 0.359750 0.000000 S\n0.640250 0.640250 0.598741 S\n0.041509 0.041509 0.401259 S\n",
"nsites": 8,
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],
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"volume": 168.8830621124448,
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"formula_full": "K1 Cu2 Ge1 S4",
"formula_reduced": "KCu2GeS4",
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"energy": -36.06493974,
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{
"id": "mp-1197321",
"created_at": "2022-09-04T14:41:12.996948Z",
"structure_string": "K4 Al2 B10 O28\n1.0\n13.421691 0.000000 0.000000\n0.000000 7.010162 0.000000\n0.000000 0.043188 7.034641\nK Al B O\n4 2 10 28\ndirect\n0.631913 0.414672 0.446937 K\n0.131913 0.585328 0.553063 K\n0.918591 0.977351 0.903731 K\n0.418591 0.022649 0.096269 K\n0.779633 0.878636 0.381727 Al\n0.279633 0.121364 0.618273 Al\n0.651315 0.769018 0.084469 B\n0.151315 0.230982 0.915531 B\n0.704104 0.793306 0.752451 B\n0.204104 0.206694 0.247549 B\n0.529099 0.676627 0.818021 B\n0.029099 0.323373 0.181979 B\n0.408988 0.417391 0.731117 B\n0.908988 0.582609 0.268883 B\n0.355916 0.749995 0.704117 B\n0.855916 0.250005 0.295883 B\n0.781599 0.126543 0.339707 O\n0.281599 0.873457 0.660293 O\n0.662343 0.254806 0.933848 O\n0.162343 0.745194 0.066152 O\n0.777715 0.841571 0.629881 O\n0.277715 0.158429 0.370119 O\n0.459872 0.548027 0.221947 O\n0.959872 0.451973 0.778053 O\n0.887593 0.770737 0.286256 O\n0.387593 0.229263 0.713744 O\n0.028499 0.980549 0.518479 O\n0.528499 0.019451 0.481521 O\n0.671424 0.781903 0.271996 O\n0.171424 0.218097 0.728004 O\n0.737656 0.286435 0.837171 O\n0.237656 0.713565 0.162829 O\n0.558514 0.711693 0.021062 O\n0.058514 0.288307 0.978938 O\n0.723224 0.818061 0.947850 O\n0.223224 0.181939 0.052150 O\n0.614904 0.718625 0.694545 O\n0.114904 0.281375 0.305455 O\n0.446675 0.808097 0.773693 O\n0.946675 0.191903 0.226307 O\n0.501064 0.476220 0.792486 O\n0.001064 0.523780 0.207514 O\n0.336099 0.554554 0.684057 O\n0.836099 0.445446 0.315943 O\n",
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"formula_full": "K4 Al2 B10 O28",
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{
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{
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}