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{
"id": "mp-1219651",
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"formula_full": "Rb2 Na2 Ca2 Th2 Si16 O40",
"formula_reduced": "RbNaCaTh(Si2O5)4",
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"updated_at": "2021-11-28T01:37:44.070000Z",
"spacegroup": 112
},
{
"id": "mp-1034896",
"created_at": "2022-09-04T14:46:42.404516Z",
"structure_string": "Mg14 Zn1 Si1 O16\n1.0\n8.591912 0.000000 0.000000\n0.000000 8.591912 0.000000\n0.000000 0.000000 4.295472\nMg Zn Si O\n14 1 1 16\ndirect\n-0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n-0.000000 0.249851 0.500000 Mg\n-0.000000 0.750149 0.500000 Mg\n0.500000 0.246965 0.500000 Mg\n0.500000 0.753035 0.500000 Mg\n0.249851 0.000000 0.500000 Mg\n0.246965 0.500000 0.500000 Mg\n0.750149 0.000000 0.500000 Mg\n0.753035 0.500000 0.500000 Mg\n0.248645 0.248645 -0.000000 Mg\n0.248645 0.751355 -0.000000 Mg\n0.751355 0.248645 0.000000 Mg\n0.751355 0.751355 0.000000 Mg\n-0.000000 -0.000000 -0.000000 Zn\n0.500000 0.500000 -0.000000 Si\n0.252009 -0.000000 -0.000000 O\n0.239323 0.500000 -0.000000 O\n0.747991 0.000000 -0.000000 O\n0.760677 0.500000 -0.000000 O\n0.250425 0.250425 0.500000 O\n0.250425 0.749575 0.500000 O\n0.749575 0.250425 0.500000 O\n0.749575 0.749575 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.252009 0.000000 O\n-0.000000 0.747991 0.000000 O\n0.500000 0.239323 0.000000 O\n0.500000 0.760677 -0.000000 O\n",
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"elements": [
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],
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"formula_full": "Mg14 Zn1 Si1 O16",
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},
{
"id": "mp-1516574",
"created_at": "2022-09-04T14:46:42.114074Z",
"structure_string": "Ca1 Mn1 Sn1 W1 O6\n1.0\n-0.000000 -4.057259 -4.057259\n4.057259 0.000000 -4.057259\n4.057259 -4.057259 0.000000\nCa Mn Sn W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n-0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 Sn\n0.500000 0.500000 0.500000 W\n0.739199 0.260801 0.260801 O\n0.260801 0.739199 0.739199 O\n0.739199 0.260801 0.739199 O\n0.260801 0.739199 0.260801 O\n0.739199 0.739199 0.260801 O\n0.260801 0.260801 0.739199 O\n",
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],
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"volume": 133.57592569186647,
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"formula_full": "Ca1 Mn1 Sn1 W1 O6",
"formula_reduced": "CaMnSnWO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:37:49.099000Z",
"spacegroup": 216
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{
"id": "mp-1221205",
"created_at": "2022-09-04T14:46:59.797727Z",
"structure_string": "Na3 P1 O4\n1.0\n-2.782714 2.782714 3.203230\n2.782714 -2.782714 3.203230\n2.782714 2.782714 -3.203230\nNa P O\n3 1 4\ndirect\n0.500000 0.500000 0.000000 Na\n0.250000 0.750000 0.500000 Na\n0.750000 0.250000 0.500000 Na\n0.000000 0.000000 0.000000 P\n0.207811 0.792189 0.000000 O\n0.207811 0.207811 0.415621 O\n0.792189 0.207811 0.000000 O\n0.792189 0.792189 0.584379 O\n",
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"density": 2.743787935487,
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"volume": 99.21681021808769,
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"formula_full": "Na3 P1 O4",
"formula_reduced": "Na3PO4",
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"updated_at": "2021-11-28T01:37:44.698000Z",
"spacegroup": 139
},
{
"id": "mp-1232332",
"created_at": "2022-09-04T14:46:56.226959Z",
"structure_string": "Zn1 Cu2 Si1 Se4\n1.0\n-2.809656 2.809656 5.555005\n2.809656 -2.809656 5.555005\n2.809656 2.809656 -5.555005\nZn Cu Si Se\n1 2 1 4\ndirect\n0.750000 0.250000 0.500000 Zn\n0.000000 0.000000 0.000000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Si\n0.142865 0.133657 0.518135 Se\n0.615522 0.624730 0.481865 Se\n0.866343 0.384478 0.009208 Se\n0.375270 0.857135 0.990792 Se\n",
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"elements": [
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],
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"density": 5.078185669069057,
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"volume": 175.4085450311627,
"volume_molar": 13.204186858555754,
"formula_full": "Zn1 Cu2 Si1 Se4",
"formula_reduced": "ZnCu2SiSe4",
"formula_anonymous": "ABC2D4",
"energy": -33.96738152,
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"spacegroup": 82
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{
"id": "mp-1217314",
"created_at": "2022-09-04T14:46:51.968545Z",
"structure_string": "Te1 Mo2 Se3\n1.0\n1.692078 -2.930765 0.000000\n1.692078 2.930765 0.000000\n0.000000 0.000000 14.590427\nTe Mo Se\n1 2 3\ndirect\n0.000000 0.000000 0.127254 Te\n0.000000 0.000000 0.748733 Mo\n0.666667 0.333333 0.257114 Mo\n0.666667 0.333333 0.862099 Se\n0.666667 0.333333 0.635166 Se\n0.000000 0.000000 0.369634 Se\n",
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"formula_full": "Te1 Mo2 Se3",
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{
"id": "mp-1021504",
"created_at": "2022-09-04T14:46:42.228685Z",
"structure_string": "Ba4 Nb2 Fe2 O12\n1.0\n-4.107862 -4.107606 -0.000054\n-0.000065 4.107617 -4.107913\n4.107972 -8.215375 -4.107989\nBa Nb Fe O\n4 2 2 12\ndirect\n0.624998 0.374994 0.124993 Ba\n0.125000 0.874998 0.624991 Ba\n0.874993 0.125003 0.375012 Ba\n0.375006 0.625004 0.874998 Ba\n0.249996 0.750004 0.250017 Nb\n0.750014 0.249999 0.749984 Nb\n0.500012 0.499992 0.499995 Fe\n0.000009 0.000012 0.000000 Fe\n0.126395 0.379163 0.126381 O\n0.626397 0.879173 0.626389 O\n0.373609 0.626392 0.373620 O\n0.873615 0.126390 0.873630 O\n0.620833 0.873601 0.126380 O\n0.120822 0.373601 0.626390 O\n0.373594 0.120823 0.373612 O\n0.873602 0.620834 0.873621 O\n0.126386 0.873612 0.126373 O\n0.626385 0.373610 0.626380 O\n0.879173 0.626398 0.373613 O\n0.379160 0.126397 0.873623 O\n",
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{
"id": "mp-1110796",
"created_at": "2022-09-04T14:46:39.387697Z",
"structure_string": "Rb2 Ag1 Mo1 Cl6\n1.0\n0.000000 5.206424 5.206424\n5.206424 0.000000 5.206424\n5.206424 5.206424 0.000000\nRb Ag Mo Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Mo\n0.762784 0.237216 0.237216 Cl\n0.237216 0.237216 0.762784 Cl\n0.237216 0.762784 0.762784 Cl\n0.237216 0.762784 0.237216 Cl\n0.762784 0.237216 0.762784 Cl\n0.762784 0.762784 0.237216 Cl\n",
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"spacegroup": 225
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{
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"volume_molar": 7.321958906839732,
"formula_full": "K8 Mn4 P16 H32 O64",
"formula_reduced": "K2MnP4(HO2)8",
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"updated_at": "2021-11-28T01:37:41.802000Z",
"spacegroup": 62
},
{
"id": "mp-1378486",
"created_at": "2022-09-04T14:46:42.749389Z",
"structure_string": "Fe8 O12\n1.0\n1.509704 -4.954647 0.000000\n1.509704 4.954647 0.000000\n0.000000 0.000000 15.917065\nFe O\n8 12\ndirect\n0.634697 0.365303 0.047394 Fe\n0.365303 0.634697 0.952606 Fe\n0.634697 0.365303 0.452606 Fe\n0.365303 0.634697 0.547394 Fe\n0.096207 0.903793 0.647299 Fe\n0.903793 0.096207 0.352701 Fe\n0.903793 0.096207 0.147299 Fe\n0.096207 0.903793 0.852701 Fe\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.471294 0.528706 0.852519 O\n0.528706 0.471294 0.147481 O\n0.528706 0.471294 0.352519 O\n0.471294 0.528706 0.647481 O\n0.728113 0.271887 0.927494 O\n0.271887 0.728113 0.072506 O\n0.271887 0.728113 0.427494 O\n0.728113 0.271887 0.572506 O\n0.179443 0.820557 0.750000 O\n0.820557 0.179443 0.250000 O\n",
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{
"id": "mp-1190401",
"created_at": "2022-09-04T14:46:38.291027Z",
"structure_string": "Ba4 Ag4 Sb4 S12\n1.0\n4.103301 4.740535 0.000000\n-4.103301 4.740535 0.000000\n0.000000 3.472286 17.067989\nBa Ag Sb S\n4 4 4 12\ndirect\n0.451417 0.202867 0.610565 Ba\n0.797133 0.548583 0.889435 Ba\n0.548583 0.797133 0.389435 Ba\n0.202867 0.451417 0.110565 Ba\n0.924893 0.075107 0.750000 Ag\n0.075107 0.924893 0.250000 Ag\n0.304861 0.695139 0.750000 Ag\n0.695139 0.304861 0.250000 Ag\n0.974563 0.687001 0.580331 Sb\n0.312999 0.025437 0.919669 Sb\n0.025437 0.312999 0.419669 Sb\n0.687001 0.974563 0.080331 Sb\n0.035837 0.494708 0.714160 S\n0.505292 0.964163 0.785840 S\n0.964163 0.505292 0.285840 S\n0.494708 0.035837 0.214160 S\n0.581671 0.695192 0.581653 S\n0.304808 0.418329 0.918347 S\n0.418329 0.304808 0.418347 S\n0.695192 0.581671 0.081653 S\n0.975528 0.063332 0.605424 S\n0.936668 0.024472 0.894576 S\n0.024472 0.936668 0.394576 S\n0.063332 0.975528 0.105424 S\n",
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"formula_full": "Ba4 Ag4 Sb4 S12",
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{
"id": "mp-561236",
"created_at": "2022-09-04T14:46:55.434862Z",
"structure_string": "Pb26 Cl12 O20\n1.0\n3.543373 8.181950 0.000000\n-3.543373 8.181950 0.000000\n0.000000 3.271985 23.568971\nPb Cl O\n26 12 20\ndirect\n0.674450 0.116954 0.790680 Pb\n0.618026 0.733381 0.846762 Pb\n0.006292 0.159701 0.866586 Pb\n0.840299 0.993708 0.633414 Pb\n0.949963 0.777909 0.916789 Pb\n0.116954 0.674450 0.290680 Pb\n0.292243 0.802927 0.988563 Pb\n0.166083 0.366411 0.437371 Pb\n0.993708 0.840299 0.133414 Pb\n0.236423 0.763577 0.750000 Pb\n0.802927 0.292243 0.488563 Pb\n0.777909 0.949963 0.416789 Pb\n0.833917 0.633589 0.562629 Pb\n0.366411 0.166083 0.937371 Pb\n0.159701 0.006292 0.366586 Pb\n0.633589 0.833917 0.062629 Pb\n0.325550 0.883046 0.209320 Pb\n0.883046 0.325550 0.709320 Pb\n0.197073 0.707757 0.511437 Pb\n0.733381 0.618026 0.346762 Pb\n0.707757 0.197073 0.011437 Pb\n0.222091 0.050037 0.583211 Pb\n0.050037 0.222091 0.083211 Pb\n0.266619 0.381974 0.653238 Pb\n0.381974 0.266619 0.153238 Pb\n0.763577 0.236423 0.250000 Pb\n0.494250 0.180985 0.543684 Cl\n0.009327 0.350085 0.252598 Cl\n0.429135 0.505554 0.364602 Cl\n0.494446 0.570865 0.135398 Cl\n0.350085 0.009327 0.752598 Cl\n0.570865 0.494446 0.635398 Cl\n0.505750 0.819015 0.456316 Cl\n0.649915 0.990673 0.247402 Cl\n0.505554 0.429135 0.864602 Cl\n0.990673 0.649915 0.747402 Cl\n0.180985 0.494250 0.043684 Cl\n0.819015 0.505750 0.956316 Cl\n0.985289 0.967651 0.817069 O\n0.982235 0.673836 0.481726 O\n0.002157 0.018013 0.558072 O\n0.950254 0.330530 0.401534 O\n0.967651 0.985289 0.317069 O\n0.997843 0.981987 0.441928 O\n0.032349 0.014711 0.682931 O\n0.326164 0.017765 0.018274 O\n0.330530 0.950254 0.901534 O\n0.018013 0.002157 0.058072 O\n0.660767 0.947666 0.863597 O\n0.947666 0.660767 0.363597 O\n0.673836 0.982235 0.981726 O\n0.052334 0.339233 0.636403 O\n0.981987 0.997843 0.941928 O\n0.669469 0.049746 0.098466 O\n0.014711 0.032349 0.182931 O\n0.049746 0.669469 0.598466 O\n0.339233 0.052334 0.136403 O\n0.017765 0.326164 0.518274 O\n",
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],
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"formula_full": "Pb26 Cl12 O20",
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}
]
}