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{
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"results": [
{
"id": "mp-541360",
"created_at": "2022-09-04T14:40:38.749557Z",
"structure_string": "V12 Cd4 O28\n1.0\n5.377135 0.000000 0.000000\n0.000000 10.462940 0.000000\n0.000000 0.000000 10.653752\nV Cd O\n12 4 28\ndirect\n0.783772 0.976432 0.813927 V\n0.283772 0.023568 0.686073 V\n0.716228 0.523568 0.313927 V\n0.216228 0.476432 0.186073 V\n0.216228 0.023568 0.186073 V\n0.716228 0.976432 0.313927 V\n0.283772 0.476432 0.686073 V\n0.783772 0.523568 0.813927 V\n0.292451 0.750000 0.785671 V\n0.792451 0.250000 0.714329 V\n0.207549 0.750000 0.285671 V\n0.707549 0.250000 0.214329 V\n0.812394 0.750000 0.578366 Cd\n0.312394 0.250000 0.921634 Cd\n0.687606 0.750000 0.078366 Cd\n0.187606 0.250000 0.421634 Cd\n0.524458 0.881694 0.719561 O\n0.024458 0.118306 0.780439 O\n0.975542 0.618306 0.219561 O\n0.475542 0.381694 0.280439 O\n0.475542 0.118306 0.280439 O\n0.975542 0.881694 0.219561 O\n0.024458 0.381694 0.780439 O\n0.524458 0.618306 0.719561 O\n0.048429 0.880784 0.722846 O\n0.548429 0.119216 0.777154 O\n0.451571 0.619216 0.222846 O\n0.951571 0.380784 0.277154 O\n0.951571 0.119216 0.277154 O\n0.451571 0.880784 0.222846 O\n0.548429 0.380784 0.777154 O\n0.048429 0.619216 0.722846 O\n0.769008 0.922983 0.960942 O\n0.269008 0.077017 0.539058 O\n0.730992 0.577017 0.460942 O\n0.230992 0.422983 0.039058 O\n0.230992 0.077017 0.039058 O\n0.730992 0.922983 0.460942 O\n0.269008 0.422983 0.539058 O\n0.769008 0.577017 0.960942 O\n0.310154 0.750000 0.940988 O\n0.810154 0.250000 0.559012 O\n0.189846 0.750000 0.440988 O\n0.689846 0.250000 0.059012 O\n",
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"formula_full": "V12 Cd4 O28",
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"updated_at": "2021-11-28T01:35:06.328000Z",
"spacegroup": 62
},
{
"id": "mp-1400283",
"created_at": "2022-09-04T14:40:38.570145Z",
"structure_string": "Mg8 Si6\n1.0\n6.312750 0.000000 0.000000\n-0.952608 7.019309 0.000000\n-1.978519 -3.548901 6.432033\nMg Si\n8 6\ndirect\n0.782984 0.382488 0.458832 Mg\n0.916525 0.154756 0.154044 Mg\n0.030708 0.582434 0.786305 Mg\n0.571043 0.907079 0.458061 Mg\n0.267048 0.190818 0.540993 Mg\n0.225933 0.682789 0.173647 Mg\n0.563685 0.602523 0.943612 Mg\n0.333017 0.152007 0.948669 Mg\n0.688637 0.805971 0.198366 Si\n0.629688 0.403536 0.738670 Si\n0.674362 0.020279 0.845203 Si\n0.337240 0.308763 0.193942 Si\n0.253957 0.589332 0.555067 Si\n0.975167 0.967076 0.754650 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.11464890738741,
"density_atomic": 0.049120957081868026,
"volume": 285.01073333458737,
"volume_molar": 12.259819673226495,
"formula_full": "Mg8 Si6",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -19.10039602,
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"updated_at": "2021-11-28T01:35:05.697000Z",
"spacegroup": 1
},
{
"id": "mp-14931",
"created_at": "2022-09-04T14:40:38.585136Z",
"structure_string": "Sr4 Cu4 P8 O28\n1.0\n8.208940 0.000000 0.000000\n0.000000 5.500111 0.000000\n0.000000 5.285934 12.596297\nSr Cu P O\n4 4 8 28\ndirect\n0.656312 0.992224 0.718673 Sr\n0.156312 0.007776 0.781327 Sr\n0.343688 0.007776 0.281327 Sr\n0.843688 0.992224 0.218673 Sr\n0.854420 0.325790 0.887317 Cu\n0.354420 0.674210 0.612683 Cu\n0.145580 0.674210 0.112683 Cu\n0.645580 0.325790 0.387317 Cu\n0.963011 0.594703 0.661398 P\n0.463011 0.405297 0.838602 P\n0.036989 0.405297 0.338602 P\n0.536989 0.594703 0.161398 P\n0.693757 0.669187 0.512183 P\n0.193757 0.330813 0.987817 P\n0.306243 0.330813 0.487817 P\n0.806243 0.669187 0.012183 P\n0.139745 0.519028 0.651252 O\n0.639745 0.480972 0.848748 O\n0.860255 0.480972 0.348748 O\n0.360255 0.519028 0.151252 O\n0.941698 0.821380 0.697648 O\n0.441698 0.178620 0.802352 O\n0.058302 0.178620 0.302352 O\n0.558302 0.821380 0.197648 O\n0.875740 0.337884 0.734690 O\n0.375740 0.662116 0.765310 O\n0.124260 0.662116 0.265310 O\n0.624260 0.337884 0.234690 O\n0.883417 0.682647 0.544795 O\n0.383417 0.317353 0.955205 O\n0.116583 0.317353 0.455205 O\n0.616583 0.682647 0.044795 O\n0.906230 0.726978 0.097355 O\n0.406230 0.273022 0.402645 O\n0.093770 0.273022 0.902645 O\n0.593770 0.726978 0.597355 O\n0.835985 0.380641 0.023416 O\n0.335985 0.619359 0.476584 O\n0.164015 0.619359 0.976584 O\n0.664015 0.380641 0.523416 O\n0.822580 0.878002 0.901048 O\n0.322580 0.121998 0.598952 O\n0.177420 0.121998 0.098952 O\n0.677420 0.878002 0.401048 O\n",
"nsites": 44,
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"elements": [
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"Cu",
"P",
"O"
],
"chemical_system": "Cu-O-P-Sr",
"density": 3.7969693041380155,
"density_atomic": 0.07736619691873978,
"volume": 568.7238322728288,
"volume_molar": 7.783943117076377,
"formula_full": "Sr4 Cu4 P8 O28",
"formula_reduced": "SrCuP2O7",
"formula_anonymous": "ABC2D7",
"energy": -321.91752496,
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"updated_at": "2021-11-28T01:34:57.044000Z",
"spacegroup": 14
},
{
"id": "mp-680500",
"created_at": "2022-09-04T14:40:38.600533Z",
"structure_string": "Pt4 Xe4 F44\n1.0\n5.801443 0.000000 0.000000\n0.000000 8.370519 0.000000\n0.000000 0.000000 17.113802\nPt Xe F\n4 4 44\ndirect\n0.281537 0.250000 0.040072 Pt\n0.718463 0.750000 0.959928 Pt\n0.781537 0.750000 0.459928 Pt\n0.218463 0.250000 0.540072 Pt\n0.695117 0.250000 0.349228 Xe\n0.304883 0.750000 0.650772 Xe\n0.195117 0.750000 0.150772 Xe\n0.804883 0.250000 0.849228 Xe\n0.388840 0.750000 0.763262 F\n0.888840 0.250000 0.736738 F\n0.111160 0.750000 0.263262 F\n0.022591 0.750000 0.010401 F\n0.547152 0.917388 0.648559 F\n0.414651 0.585108 0.188579 F\n0.930871 0.750000 0.562977 F\n0.452848 0.082612 0.351441 F\n0.477409 0.750000 0.510401 F\n0.952848 0.582612 0.148559 F\n0.633888 0.750000 0.360355 F\n0.914651 0.085108 0.311421 F\n0.133888 0.250000 0.139645 F\n0.927872 0.250000 0.591525 F\n0.219436 0.479365 0.538125 F\n0.280564 0.020635 0.038125 F\n0.719436 0.979365 0.961875 F\n0.547152 0.582612 0.648559 F\n0.585349 0.085108 0.811421 F\n0.085349 0.914892 0.688579 F\n0.522591 0.250000 0.489599 F\n0.047152 0.082612 0.851441 F\n0.780564 0.520635 0.461875 F\n0.047152 0.417388 0.851441 F\n0.430871 0.250000 0.937023 F\n0.572128 0.250000 0.091525 F\n0.585349 0.414892 0.811421 F\n0.452848 0.417388 0.351441 F\n0.952848 0.917388 0.148559 F\n0.414651 0.914892 0.188579 F\n0.611160 0.250000 0.236738 F\n0.719436 0.520635 0.961875 F\n0.427872 0.750000 0.908475 F\n0.569129 0.750000 0.062977 F\n0.069129 0.250000 0.437023 F\n0.085349 0.585108 0.688579 F\n0.780564 0.979365 0.461875 F\n0.366112 0.250000 0.639645 F\n0.977409 0.250000 0.989599 F\n0.219436 0.020635 0.538125 F\n0.072128 0.750000 0.408475 F\n0.280564 0.479365 0.038125 F\n0.866112 0.750000 0.860355 F\n0.914651 0.414892 0.311421 F\n",
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"elements": [
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"Xe",
"F"
],
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"density": 4.278776783857638,
"density_atomic": 0.06257032696916236,
"volume": 831.0648596359114,
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"formula_full": "Pt4 Xe4 F44",
"formula_reduced": "PtXeF11",
"formula_anonymous": "ABC11",
"energy": -167.5975874,
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"updated_at": "2021-11-28T01:35:04.238000Z",
"spacegroup": 62
},
{
"id": "mp-1215235",
"created_at": "2022-09-04T14:40:38.653488Z",
"structure_string": "Zr1 Ti1 Zn4 O8\n1.0\n3.023274 5.374004 0.000000\n-3.023274 5.374004 0.000000\n0.000000 3.560429 5.089047\nZr Ti Zn O\n1 1 4 8\ndirect\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Ti\n0.638954 0.638954 0.105653 Zn\n0.361046 0.361046 0.894347 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.238736 0.238736 0.284828 O\n0.769012 0.222469 0.766574 O\n0.230988 0.777531 0.233426 O\n0.761264 0.761264 0.715172 O\n0.224965 0.224965 0.765086 O\n0.222469 0.769012 0.766574 O\n0.777531 0.230988 0.233426 O\n0.775035 0.775035 0.234914 O\n",
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"elements": [
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"Zn",
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],
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"volume": 165.36437432639656,
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"formula_full": "Zr1 Ti1 Zn4 O8",
"formula_reduced": "ZrTiZn4O8",
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"energy": -96.1879927,
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},
{
"id": "mp-764652",
"created_at": "2022-09-04T14:40:38.676493Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n-5.279890 0.000000 0.000000\n-0.029149 -9.070209 0.000000\n2.490798 4.519688 10.175202\nLi Fe B O\n4 8 8 24\ndirect\n0.646991 0.303818 0.591937 Li\n0.386046 0.048768 0.091205 Li\n0.315621 0.678430 0.334819 Li\n0.576224 0.912876 0.842233 Li\n0.599627 0.593455 0.868029 Fe\n0.901502 0.893061 0.128123 Fe\n0.149814 0.474865 0.621916 Fe\n0.343743 0.034715 0.372004 Fe\n0.656550 0.975285 0.620359 Fe\n0.842309 0.510321 0.368627 Fe\n0.091545 0.102957 0.869382 Fe\n0.400743 0.401118 0.118192 Fe\n0.360320 0.366269 0.376566 B\n0.115027 0.770963 0.876470 B\n0.845187 0.842472 0.369992 B\n0.590608 0.261790 0.865170 B\n0.140547 0.141783 0.618559 B\n0.398373 0.739618 0.122481 B\n0.656654 0.643332 0.625482 B\n0.902559 0.221740 0.127021 B\n0.869906 0.775718 0.910114 O\n0.557945 0.535192 0.669509 O\n0.764268 0.081427 0.112796 O\n0.492248 0.240826 0.386842 O\n0.128262 0.395962 0.415961 O\n0.224139 0.625297 0.832216 O\n0.700908 0.389442 0.852077 O\n0.946968 0.942017 0.319923 O\n0.284498 0.888755 0.153405 O\n0.384913 0.114831 0.584140 O\n0.012165 0.269499 0.614527 O\n0.615167 0.725453 0.065870 O\n0.381154 0.275498 0.920635 O\n0.615903 0.877857 0.417294 O\n0.692456 0.109775 0.820136 O\n0.030150 0.030035 0.654585 O\n0.307370 0.622847 0.149725 O\n0.796083 0.367482 0.175267 O\n0.855628 0.597675 0.562703 O\n0.558214 0.790794 0.649501 O\n0.969668 0.709376 0.369251 O\n0.244819 0.910640 0.892208 O\n0.459126 0.476693 0.335248 O\n0.135953 0.210030 0.089013 O\n",
"nsites": 44,
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"density": 3.2202871146965664,
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"volume": 487.2874302051478,
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"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
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},
{
"id": "mp-1075532",
"created_at": "2022-09-04T14:40:38.702864Z",
"structure_string": "Mg10 Si12\n1.0\n4.067400 0.000000 0.000000\n0.000000 6.798798 0.000000\n0.000000 0.365270 14.722184\nMg Si\n10 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.328553 0.644967 Mg\n0.500000 0.671447 0.355033 Mg\n0.500000 0.683367 0.056230 Mg\n0.500000 0.316633 0.943770 Mg\n0.500000 0.807166 0.576306 Mg\n0.500000 0.192834 0.423694 Mg\n0.500000 0.312452 0.190935 Mg\n0.500000 0.687548 0.809065 Mg\n0.000000 0.385121 0.064758 Si\n0.000000 0.614879 0.935242 Si\n0.000000 0.890525 0.436535 Si\n0.000000 0.109475 0.563465 Si\n0.500000 0.089166 0.797611 Si\n0.500000 0.910834 0.202389 Si\n0.000000 0.393429 0.317840 Si\n0.000000 0.606571 0.682160 Si\n0.000000 0.368617 0.806186 Si\n0.000000 0.631383 0.193814 Si\n0.000000 0.042706 0.280934 Si\n0.000000 0.957294 0.719066 Si\n",
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"elements": [
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"formula_full": "Mg10 Si12",
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"energy": -78.08627594,
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},
{
"id": "mp-1191519",
"created_at": "2022-09-04T14:40:38.585135Z",
"structure_string": "Ir2 Os1 N10 Cl10\n1.0\n3.992020 5.389167 0.000000\n-3.992020 5.389167 0.000000\n0.000000 4.974624 16.168938\nIr Os N Cl\n2 1 10 10\ndirect\n0.444691 0.444691 0.246317 Ir\n0.555309 0.555309 0.753683 Ir\n0.000000 0.000000 0.000000 Os\n0.263602 0.263602 0.236834 N\n0.736398 0.736398 0.763166 N\n0.688907 0.325969 0.193723 N\n0.325969 0.688907 0.193723 N\n0.311093 0.674031 0.806277 N\n0.674031 0.311093 0.806277 N\n0.233508 0.094039 0.528447 N\n0.094039 0.233508 0.528447 N\n0.766492 0.905961 0.471553 N\n0.905961 0.766492 0.471553 N\n0.924635 0.924635 0.144041 Cl\n0.075365 0.075365 0.855959 Cl\n0.461201 0.461201 0.377310 Cl\n0.538799 0.538799 0.622690 Cl\n0.209965 0.209965 0.004734 Cl\n0.790035 0.790035 0.995266 Cl\n0.713456 0.286544 0.000000 Cl\n0.286544 0.713456 0.000000 Cl\n0.146906 0.146906 0.326913 Cl\n0.853094 0.853094 0.673087 Cl\n",
"nsites": 23,
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"elements": [
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"formula_full": "Ir2 Os1 N10 Cl10",
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"energy": -128.29387097,
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{
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{
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{
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}