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{
"id": "mp-1105926",
"created_at": "2022-09-04T14:39:47.442989Z",
"structure_string": "Ca2 B4 O12\n1.0\n5.122603 4.824756 0.000000\n-5.122603 4.824756 0.000000\n0.000000 0.323028 4.497528\nCa B O\n2 4 12\ndirect\n0.223663 0.776337 0.750000 Ca\n0.776337 0.223663 0.250000 Ca\n0.870003 0.736499 0.323145 B\n0.263501 0.129997 0.176855 B\n0.129997 0.263501 0.676855 B\n0.736499 0.870003 0.823145 B\n0.885765 0.799530 0.626422 O\n0.200470 0.114235 0.873578 O\n0.114235 0.200470 0.373578 O\n0.799530 0.885765 0.126422 O\n0.765915 0.553715 0.321876 O\n0.446285 0.234085 0.178124 O\n0.234085 0.446285 0.678124 O\n0.553715 0.765915 0.821876 O\n0.054800 0.679979 0.207941 O\n0.320021 0.945200 0.292059 O\n0.945200 0.320021 0.792059 O\n0.679979 0.054800 0.707941 O\n",
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{
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"formula_full": "K2 Ag1 Mo1 Br6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:34:23.901000Z",
"spacegroup": 225
},
{
"id": "mp-1016305",
"created_at": "2022-09-04T14:39:46.057511Z",
"structure_string": "Mg7 Sn1\n1.0\n3.216483 -5.571113 0.000000\n3.216483 5.571113 0.000000\n0.000000 0.000000 5.133199\nMg Sn\n7 1\ndirect\n0.833047 0.666094 0.000000 Mg\n0.833047 0.166953 0.000000 Mg\n0.333906 0.166953 0.000000 Mg\n0.672279 0.836139 0.500000 Mg\n0.163861 0.836139 0.500000 Mg\n0.163861 0.327721 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.333333 0.666667 0.000000 Sn\n",
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"elements": [
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"density": 2.607189672620202,
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"volume": 183.9675922810958,
"volume_molar": 13.848484199938104,
"formula_full": "Mg7 Sn1",
"formula_reduced": "Mg7Sn",
"formula_anonymous": "AB7",
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"spacegroup": 187
},
{
"id": "mp-1237167",
"created_at": "2022-09-04T14:39:41.685269Z",
"structure_string": "K3 As1 F6\n1.0\n0.632602 1.177032 -6.714199\n-4.169392 -7.020093 0.956411\n-2.562120 6.282463 -0.474895\nK As F\n3 1 6\ndirect\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 As\n0.777992 0.056137 0.276429 F\n0.222008 0.943863 0.723571 F\n0.787478 0.788895 0.712869 F\n0.212522 0.211105 0.287131 F\n0.073481 0.767386 0.990441 F\n0.926519 0.232614 0.009559 F\n",
"nsites": 10,
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"volume": 289.72892029212505,
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"formula_full": "K3 As1 F6",
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"energy": -46.74584234999999,
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"updated_at": "2021-11-28T01:34:23.898000Z",
"spacegroup": 2
},
{
"id": "mp-1032625",
"created_at": "2022-09-04T14:39:26.901432Z",
"structure_string": "Mg6 Zn1 Fe1 O8\n1.0\n8.605651 0.000000 -0.000000\n-0.000000 4.275047 0.000000\n0.000000 0.000000 4.275047\nMg Zn Fe O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250792 0.000000 0.500000 Mg\n0.749208 0.000000 0.500000 Mg\n0.250792 0.500000 0.000000 Mg\n0.749208 0.500000 -0.000000 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Fe\n0.252130 -0.000000 0.000000 O\n0.747870 0.000000 -0.000000 O\n0.255962 0.500000 0.500000 O\n0.744038 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"O"
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"density_atomic": 0.10173126989985062,
"volume": 157.27710875673924,
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"formula_full": "Mg6 Zn1 Fe1 O8",
"formula_reduced": "Mg6ZnFeO8",
"formula_anonymous": "ABC6D8",
"energy": -100.7158124,
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"updated_at": "2021-11-28T01:34:23.897000Z",
"spacegroup": 123
},
{
"id": "mp-1210448",
"created_at": "2022-09-04T14:39:19.707891Z",
"structure_string": "Na8 Ru2 N12 O26\n1.0\n6.461760 3.990136 0.000000\n-6.461760 3.990136 0.000000\n0.000000 0.965560 12.210254\nNa Ru N O\n8 2 12 26\ndirect\n0.325821 0.160646 0.693220 Na\n0.674179 0.839354 0.306780 Na\n0.839354 0.674179 0.806780 Na\n0.160646 0.325821 0.193220 Na\n0.531477 0.781515 0.620913 Na\n0.468523 0.218485 0.379087 Na\n0.218485 0.468523 0.879087 Na\n0.781515 0.531477 0.120913 Na\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n0.544907 0.924322 0.841696 N\n0.455093 0.075678 0.158304 N\n0.075678 0.455093 0.658304 N\n0.924322 0.544907 0.341696 N\n0.512230 0.260973 0.932342 N\n0.487770 0.739027 0.067658 N\n0.739027 0.487770 0.567658 N\n0.260973 0.512230 0.432342 N\n0.804990 0.150828 0.015153 N\n0.195010 0.849172 0.984847 N\n0.849172 0.195010 0.484847 N\n0.150828 0.804990 0.515153 N\n0.846766 0.068502 0.554686 O\n0.153234 0.931498 0.445314 O\n0.931498 0.153234 0.945314 O\n0.068502 0.846766 0.054686 O\n0.559294 0.030647 0.757508 O\n0.440706 0.969353 0.242492 O\n0.969353 0.440706 0.742492 O\n0.030647 0.559294 0.257508 O\n0.252598 0.868370 0.597680 O\n0.747402 0.131630 0.402320 O\n0.131630 0.747402 0.902320 O\n0.868370 0.252598 0.097680 O\n0.573838 0.343954 0.555184 O\n0.426162 0.656046 0.444816 O\n0.656046 0.426162 0.944816 O\n0.343954 0.573838 0.055184 O\n0.988823 0.011177 0.750000 O\n0.011177 0.988823 0.250000 O\n0.550055 0.761669 0.827442 O\n0.449945 0.238331 0.172558 O\n0.238331 0.449945 0.672558 O\n0.761669 0.550055 0.327442 O\n0.377935 0.259528 0.874677 O\n0.622065 0.740472 0.125323 O\n0.740472 0.622065 0.625323 O\n0.259528 0.377935 0.374677 O\n",
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"volume": 629.6413132053805,
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"formula_full": "Na8 Ru2 N12 O26",
"formula_reduced": "Na4RuN6O13",
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"energy": -307.00499627000005,
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{
"id": "mp-867193",
"created_at": "2022-09-04T14:39:40.677426Z",
"structure_string": "Sr2 Bi1 Au1\n1.0\n0.000000 4.010835 4.010835\n4.010835 0.000000 4.010835\n4.010835 4.010835 0.000000\nSr Bi Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Au\n",
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"formula_full": "Sr2 Bi1 Au1",
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{
"id": "mp-1102412",
"created_at": "2022-09-04T14:39:21.552657Z",
"structure_string": "Cr4 O8\n1.0\n-4.320162 0.000056 0.000961\n0.001122 0.000097 -5.022595\n0.000072 -5.502802 0.000105\nCr O\n4 8\ndirect\n0.499994 0.249988 0.644906 Cr\n0.000038 0.750015 0.855066 Cr\n0.499975 0.750009 0.355212 Cr\n0.999995 0.249987 0.144828 Cr\n0.763263 0.083763 0.883710 O\n0.736847 0.583781 0.616427 O\n0.263176 0.916208 0.616416 O\n0.236767 0.416238 0.883705 O\n0.236443 0.916129 0.116162 O\n0.263447 0.416087 0.383689 O\n0.736524 0.083927 0.383700 O\n0.763531 0.583869 0.116179 O\n",
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{
"id": "mp-1247535",
"created_at": "2022-09-04T14:39:37.972372Z",
"structure_string": "Ca10 Zn2 N8\n1.0\n7.821096 0.000000 0.000000\n0.000000 7.524103 0.000000\n0.000000 0.000000 5.902400\nCa Zn N\n10 2 8\ndirect\n0.547122 0.505647 0.243974 Ca\n0.952878 0.505647 0.243974 Ca\n0.547122 0.994353 0.243974 Ca\n0.952878 0.994353 0.243974 Ca\n0.452878 0.494353 0.756026 Ca\n0.047122 0.494353 0.756026 Ca\n0.452878 0.005647 0.756026 Ca\n0.047122 0.005647 0.756026 Ca\n0.750000 0.750000 0.698003 Ca\n0.250000 0.250000 0.301997 Ca\n0.750000 0.250000 0.710335 Zn\n0.250000 0.750000 0.289665 Zn\n0.750000 0.009518 0.921640 N\n0.750000 0.490482 0.921640 N\n0.250000 0.990482 0.078360 N\n0.250000 0.509518 0.078360 N\n0.491676 0.750000 0.490379 N\n0.008324 0.750000 0.490379 N\n0.508324 0.250000 0.509621 N\n0.991676 0.250000 0.509621 N\n",
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{
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"structure_string": "Sr3 Pr10 Al12 Si18 N36 O18\n1.0\n9.559613 6.762519 0.000000\n-9.559613 6.762519 0.000000\n0.000000 6.746044 9.570612\nSr Pr Al Si N O\n3 10 12 18 36 18\ndirect\n0.999069 0.999069 0.000850 Sr\n0.000363 0.575351 0.679913 Sr\n0.575351 0.000363 0.679913 Sr\n0.674675 0.674675 0.748077 Pr\n0.575645 0.323865 0.998678 Pr\n0.675690 0.249531 0.329676 Pr\n0.750464 0.426204 0.578295 Pr\n0.324219 0.998517 0.424928 Pr\n0.998517 0.324219 0.424928 Pr\n0.426204 0.750464 0.578295 Pr\n0.323865 0.575645 0.998678 Pr\n0.249531 0.675690 0.329676 Pr\n0.423773 0.423773 0.251957 Pr\n0.162484 0.162484 0.590732 Al\n0.754212 0.754212 0.407829 Al\n0.408675 0.161824 0.837365 Al\n0.999546 0.837178 0.754125 Al\n0.752801 0.589950 0.246829 Al\n0.246374 0.000420 0.162721 Al\n0.837765 0.246484 0.999602 Al\n0.161824 0.408675 0.837365 Al\n0.000420 0.246374 0.162721 Al\n0.246484 0.837765 0.999602 Al\n0.589950 0.752801 0.246829 Al\n0.837178 0.999546 0.754125 Al\n0.300116 0.300116 0.999855 Si\n0.160603 0.160603 0.300935 Si\n0.461190 0.461190 0.699054 Si\n0.698816 0.698816 0.000337 Si\n0.460761 0.300546 0.538846 Si\n0.999898 0.839227 0.462192 Si\n0.698377 0.157963 0.840782 Si\n0.838803 0.537825 0.001448 Si\n0.999582 0.299951 0.699870 Si\n0.299951 0.999582 0.699870 Si\n0.000954 0.701542 0.299134 Si\n0.157963 0.698377 0.840782 Si\n0.000519 0.538801 0.161024 Si\n0.538801 0.000519 0.161024 Si\n0.300546 0.460761 0.538846 Si\n0.701542 0.000954 0.299134 Si\n0.537825 0.838803 0.001448 Si\n0.839227 0.999898 0.462192 Si\n0.477296 0.327246 0.672563 N\n0.311097 0.157206 0.999996 N\n0.694259 0.548605 0.001416 N\n0.000019 0.697350 0.448096 N\n0.448323 0.145702 0.549790 N\n0.149801 0.000362 0.327381 N\n0.305488 0.999756 0.844828 N\n0.672116 0.149902 0.000541 N\n0.852647 0.300546 0.696169 N\n0.157025 0.000290 0.688486 N\n0.847277 0.690744 0.308127 N\n0.849163 0.520245 0.152224 N\n0.997841 0.674224 0.855920 N\n0.145702 0.448323 0.549790 N\n0.999756 0.305488 0.844828 N\n0.844879 0.153758 0.155600 N\n0.004148 0.553403 0.302343 N\n0.300546 0.852647 0.696169 N\n0.149902 0.672116 0.000541 N\n0.153758 0.844879 0.155600 N\n0.553403 0.004148 0.302343 N\n0.157206 0.311097 0.999996 N\n0.000362 0.149801 0.327381 N\n0.327246 0.477296 0.672563 N\n0.697350 0.000019 0.448096 N\n0.000290 0.157025 0.688486 N\n0.690744 0.847277 0.308127 N\n0.304315 0.304315 0.145356 N\n0.448515 0.448515 0.854876 N\n0.520245 0.849163 0.152224 N\n0.674224 0.997841 0.855920 N\n0.548605 0.694259 0.001416 N\n0.850176 0.850176 0.476647 N\n0.326987 0.326987 0.523451 N\n0.687407 0.687407 0.154584 N\n0.842055 0.842055 0.847857 N\n0.188997 0.188997 0.421282 O\n0.609677 0.609677 0.576199 O\n0.576677 0.185881 0.814025 O\n0.498053 0.249867 0.251130 O\n0.734598 0.493892 0.754958 O\n0.000725 0.816731 0.608904 O\n0.608171 0.422545 0.389926 O\n0.811649 0.389462 0.000580 O\n0.390653 0.001676 0.187238 O\n0.266066 0.759364 0.487841 O\n0.759364 0.266066 0.487841 O\n0.001676 0.390653 0.187238 O\n0.185881 0.576677 0.814025 O\n0.422545 0.608171 0.389926 O\n0.389463 0.811649 0.000580 O\n0.249867 0.498053 0.251130 O\n0.493892 0.734598 0.754958 O\n0.816732 0.000725 0.608904 O\n",
"nsites": 97,
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"elements": [
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],
"chemical_system": "Al-N-O-Pr-Si-Sr",
"density": 4.419632802076008,
"density_atomic": 0.0783886561410724,
"volume": 1237.423943401117,
"volume_molar": 7.682413574181237,
"formula_full": "Sr3 Pr10 Al12 Si18 N36 O18",
"formula_reduced": "Sr3Pr10Al12Si18(N2O)18",
"formula_anonymous": "A3B10C12D18E18F36",
"energy": -788.82501983,
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"energy_uncorrected": -763.46301983,
"band_gap": 2.9111,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.893000Z",
"spacegroup": 8
},
{
"id": "mp-1093962",
"created_at": "2022-09-04T14:39:32.803239Z",
"structure_string": "Nb2 Tc1 Ni1\n1.0\n-4.670366 6.442851 9.372983\n4.670366 -6.442851 9.372983\n4.670366 6.442851 -9.372983\nNb Tc Ni\n2 1 1\ndirect\n0.000000 0.254978 0.254978 Nb\n0.000000 0.745022 0.745022 Nb\n0.000000 0.500000 0.500000 Tc\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Nb-Ni-Tc",
"density": 0.50413942267771,
"density_atomic": 0.0035456279876303325,
"volume": 1128.149939574834,
"volume_molar": 169.84694336262862,
"formula_full": "Nb2 Tc1 Ni1",
"formula_reduced": "Nb2TcNi",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:23.893000Z",
"spacegroup": 71
},
{
"id": "mp-707398",
"created_at": "2022-09-04T14:39:21.919935Z",
"structure_string": "Mg12 P6 H6 O30\n1.0\n5.845312 -10.124377 0.000000\n5.845312 10.124377 0.000000\n0.000000 0.000000 4.872533\nMg P H O\n12 6 6 30\ndirect\n0.505924 0.859576 0.929241 Mg\n0.353652 0.494076 0.929241 Mg\n0.140424 0.646348 0.929241 Mg\n0.494076 0.353652 0.929241 Mg\n0.859576 0.505924 0.929241 Mg\n0.646348 0.140424 0.929241 Mg\n0.661387 0.828779 0.481812 Mg\n0.167391 0.338613 0.481812 Mg\n0.171221 0.832609 0.481812 Mg\n0.338613 0.167391 0.481812 Mg\n0.828779 0.661387 0.481812 Mg\n0.832609 0.171221 0.481812 Mg\n0.333333 0.666667 0.426372 P\n0.666667 0.333333 0.426372 P\n0.000000 0.349008 0.009203 P\n0.349008 0.000000 0.009203 P\n0.650992 0.650992 0.009203 P\n0.000000 0.000000 0.968749 P\n0.000000 0.503711 0.463589 H\n0.503711 0.000000 0.463589 H\n0.496289 0.496289 0.463589 H\n0.000000 0.108577 0.844545 H\n0.108577 0.000000 0.844545 H\n0.891423 0.891423 0.844545 H\n0.000000 0.762577 0.678021 O\n0.762577 0.000000 0.678021 O\n0.237423 0.237423 0.678021 O\n0.475543 0.760156 0.317229 O\n0.284613 0.524457 0.317229 O\n0.239844 0.715387 0.317229 O\n0.524457 0.284613 0.317229 O\n0.760156 0.475543 0.317229 O\n0.715387 0.239844 0.317229 O\n0.000000 0.266154 0.266570 O\n0.266154 0.000000 0.266570 O\n0.733846 0.733846 0.266570 O\n0.607420 0.735375 0.843458 O\n0.127955 0.392580 0.843458 O\n0.264625 0.872045 0.843458 O\n0.392580 0.127955 0.843458 O\n0.735375 0.607420 0.843458 O\n0.872045 0.264625 0.843458 O\n0.000000 0.471660 0.132395 O\n0.471660 0.000000 0.132395 O\n0.528340 0.528340 0.132395 O\n0.333333 0.666667 0.749490 O\n0.666667 0.333333 0.749490 O\n0.000000 0.709223 0.963661 O\n0.709223 0.000000 0.963661 O\n0.290777 0.290777 0.963661 O\n0.000000 0.535306 0.649216 O\n0.535306 0.000000 0.649216 O\n0.464694 0.464694 0.649216 O\n0.000000 0.000000 0.279772 O\n",
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"formula_full": "Mg12 P6 H6 O30",
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"updated_at": "2021-11-28T01:34:23.892000Z",
"spacegroup": 157
}
]
}