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{
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{
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},
{
"id": "mp-36088",
"created_at": "2022-09-04T14:39:28.192806Z",
"structure_string": "La5 Sm1 S8\n1.0\n-4.349887 4.349887 4.351915\n4.349887 -4.349887 4.351915\n4.349887 4.349887 -4.351915\nLa Sm S\n5 1 8\ndirect\n0.502270 0.126023 0.877567 La\n0.750000 0.250000 0.500000 La\n0.248456 0.624703 0.122433 La\n0.375297 0.497730 0.623753 La\n0.873977 0.751544 0.376247 La\n0.000000 0.000000 0.000000 Sm\n0.627697 0.876236 0.098046 S\n0.629247 0.877442 0.605177 S\n0.975931 0.370753 0.248196 S\n0.272265 0.024069 0.394823 S\n0.470349 0.372303 0.248539 S\n0.123764 0.221810 0.751461 S\n0.778190 0.529651 0.901954 S\n0.122558 0.727735 0.751804 S\n",
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"volume": 329.37933310173236,
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"formula_full": "La5 Sm1 S8",
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},
{
"id": "mp-1187430",
"created_at": "2022-09-04T14:39:30.707936Z",
"structure_string": "Ti2 Ir1 Ru1\n1.0\n0.000000 3.100991 3.100991\n3.100991 0.000000 3.100991\n3.100991 3.100991 0.000000\nTi Ir Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ru\n",
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},
{
"id": "mp-1021311",
"created_at": "2022-09-04T14:39:28.243265Z",
"structure_string": "K1 Mg6 Nb1\n1.0\n4.618020 -4.655007 0.000000\n4.618020 4.655007 0.000000\n0.000000 0.000000 4.580538\nK Mg Nb\n1 6 1\ndirect\n0.869924 0.130076 0.500000 K\n0.370567 0.118812 0.500000 Mg\n0.881188 0.629433 0.500000 Mg\n0.157496 0.404531 0.000000 Mg\n0.595469 0.842504 0.000000 Mg\n0.595422 0.404578 0.000000 Mg\n0.153867 0.846133 0.000000 Mg\n0.376071 0.623929 0.500000 Nb\n",
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"formula_full": "K1 Mg6 Nb1",
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"updated_at": "2021-11-28T01:34:34.299000Z",
"spacegroup": 38
},
{
"id": "mp-1227631",
"created_at": "2022-09-04T14:39:28.250300Z",
"structure_string": "Ca3 Cd1 O4\n1.0\n3.410696 0.000000 0.000000\n0.000000 3.410696 0.000000\n0.000000 0.000000 9.609302\nCa Cd O\n3 1 4\ndirect\n0.500000 0.500000 0.753225 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.246775 Ca\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.251867 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.748133 O\n0.500000 0.500000 0.500000 O\n",
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"formula_full": "Ca3 Cd1 O4",
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"updated_at": "2021-11-28T01:34:38.352000Z",
"spacegroup": 123
},
{
"id": "mp-581173",
"created_at": "2022-09-04T14:39:28.268326Z",
"structure_string": "Cs40 Si28 O36\n1.0\n8.306610 0.000000 0.000000\n0.000000 15.221175 0.000000\n0.000000 1.561148 23.860295\nCs Si O\n40 28 36\ndirect\n0.617958 0.154644 0.297718 Cs\n0.362937 0.622919 0.961661 Cs\n0.637063 0.622919 0.461661 Cs\n0.624278 0.878964 0.544076 Cs\n0.541536 0.910439 0.850432 Cs\n0.375722 0.121036 0.455924 Cs\n0.473442 0.597049 0.653689 Cs\n0.632558 0.351310 0.690083 Cs\n0.367442 0.351310 0.190083 Cs\n0.996843 0.482229 0.907108 Cs\n0.526558 0.402951 0.346311 Cs\n0.617958 0.845356 0.202282 Cs\n0.382042 0.845356 0.702282 Cs\n0.458464 0.089561 0.149568 Cs\n0.996843 0.517771 0.592892 Cs\n0.038220 0.722396 0.179758 Cs\n0.041240 0.968435 0.593953 Cs\n0.958760 0.968435 0.093953 Cs\n0.037733 0.783338 0.841423 Cs\n0.632558 0.648690 0.809917 Cs\n0.003157 0.517771 0.092892 Cs\n0.526558 0.597049 0.153689 Cs\n0.037733 0.216662 0.658577 Cs\n0.473442 0.402951 0.846311 Cs\n0.375722 0.878964 0.044076 Cs\n0.961780 0.722396 0.679758 Cs\n0.362937 0.377081 0.538339 Cs\n0.541536 0.089561 0.649568 Cs\n0.038220 0.277604 0.320242 Cs\n0.458464 0.910439 0.350432 Cs\n0.624278 0.121036 0.955924 Cs\n0.003157 0.482229 0.407108 Cs\n0.367442 0.648690 0.309917 Cs\n0.961780 0.277604 0.820242 Cs\n0.962267 0.783338 0.341423 Cs\n0.041240 0.031565 0.906047 Cs\n0.382042 0.154644 0.797718 Cs\n0.637063 0.377081 0.038339 Cs\n0.962267 0.216662 0.158577 Cs\n0.958760 0.031565 0.406047 Cs\n0.013294 0.752720 0.007666 Si\n0.226972 0.414674 0.715912 Si\n0.782719 0.838575 0.971993 Si\n0.986706 0.752720 0.507666 Si\n0.242368 0.746021 0.557396 Si\n0.986706 0.247280 0.992334 Si\n0.216976 0.909545 0.222469 Si\n0.782719 0.161425 0.528007 Si\n0.773028 0.585326 0.284088 Si\n0.901413 0.500000 0.750000 Si\n0.098587 0.500000 0.250000 Si\n0.783024 0.909545 0.722469 Si\n0.217281 0.838575 0.471993 Si\n0.217281 0.161425 0.028007 Si\n0.785391 0.322427 0.531857 Si\n0.783024 0.090455 0.777531 Si\n0.785391 0.677573 0.968143 Si\n0.214609 0.677573 0.468143 Si\n0.242368 0.253979 0.942604 Si\n0.216976 0.090455 0.277531 Si\n0.013294 0.247280 0.492334 Si\n0.214609 0.322427 0.031857 Si\n0.773028 0.414674 0.215912 Si\n0.109147 0.000000 0.750000 Si\n0.757632 0.746021 0.057396 Si\n0.226972 0.585326 0.784088 Si\n0.890853 0.000000 0.250000 Si\n0.757632 0.253979 0.442604 Si\n0.014975 0.078299 0.273567 O\n0.212545 0.042159 0.697271 O\n0.697936 0.500000 0.250000 O\n0.718305 0.426898 0.150573 O\n0.302064 0.500000 0.750000 O\n0.293920 0.000000 0.250000 O\n0.212545 0.957841 0.802729 O\n0.797753 0.450525 0.800139 O\n0.716405 0.676579 0.251397 O\n0.718305 0.573102 0.349427 O\n0.716405 0.323421 0.248603 O\n0.281695 0.573102 0.849427 O\n0.272055 0.909425 0.157356 O\n0.271089 0.823494 0.261632 O\n0.985025 0.078299 0.773567 O\n0.985025 0.921701 0.726433 O\n0.975071 0.426085 0.221349 O\n0.281695 0.426898 0.650573 O\n0.272055 0.090575 0.342644 O\n0.706080 0.000000 0.750000 O\n0.024929 0.426085 0.721349 O\n0.283595 0.323421 0.748603 O\n0.024929 0.573915 0.778651 O\n0.202247 0.450525 0.300139 O\n0.797753 0.549475 0.699861 O\n0.271089 0.176506 0.238368 O\n0.727945 0.909425 0.657356 O\n0.787455 0.042159 0.197271 O\n0.787455 0.957841 0.302729 O\n0.283595 0.676579 0.751397 O\n0.202247 0.549475 0.199861 O\n0.728911 0.176506 0.738368 O\n0.014975 0.921701 0.226433 O\n0.975071 0.573915 0.278651 O\n0.727945 0.090575 0.842644 O\n0.728911 0.823494 0.761632 O\n",
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"formula_full": "Cs40 Si28 O36",
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{
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{
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{
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},
{
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"created_at": "2022-09-04T14:39:30.723646Z",
"structure_string": "Si4 O8\n1.0\n2.638120 -4.569359 0.000000\n2.638120 4.569359 0.000000\n0.000000 0.000000 8.611978\nSi O\n4 8\ndirect\n0.333333 0.666667 0.437576 Si\n0.666667 0.333333 0.937576 Si\n0.666667 0.333333 0.562424 Si\n0.333333 0.666667 0.062424 Si\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.333333 0.666667 0.250000 O\n0.666667 0.333333 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"elements": [
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],
"chemical_system": "O-Si",
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"density_atomic": 0.05779609706275857,
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"volume_molar": 10.419632234787043,
"formula_full": "Si4 O8",
"formula_reduced": "SiO2",
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{
"id": "mp-695699",
"created_at": "2022-09-04T14:39:32.907737Z",
"structure_string": "Te4 As2 S8 N8 Cl6 F12\n1.0\n10.188150 0.000000 0.000000\n-0.268551 10.615532 0.000000\n-4.485913 -3.480627 9.043600\nTe As S N Cl F\n4 2 8 8 6 12\ndirect\n0.985340 0.275801 0.736596 Te\n0.426990 0.677290 0.151315 Te\n0.556568 0.310067 0.848910 Te\n0.012839 0.723590 0.256632 Te\n0.767615 0.673984 0.755528 As\n0.241163 0.291595 0.249519 As\n0.965286 0.685480 0.456671 S\n0.723654 0.221533 0.427630 S\n0.479727 0.799810 0.009564 S\n0.772458 0.129950 0.974240 S\n0.234062 0.882670 0.041761 S\n0.519698 0.195870 0.005275 S\n0.268595 0.757046 0.562899 S\n0.019464 0.333042 0.541533 S\n0.854498 0.280628 0.408089 N\n0.653397 0.111824 0.027924 N\n0.772462 0.223051 0.587951 N\n0.740844 0.229827 0.888543 N\n0.249365 0.771971 0.112065 N\n0.226042 0.762273 0.406566 N\n0.354250 0.893530 0.986593 N\n0.133349 0.718684 0.587790 N\n0.954574 0.961944 0.319392 Cl\n0.667184 0.586825 0.122841 Cl\n0.586457 0.841137 0.392457 Cl\n0.407421 0.139366 0.614737 Cl\n0.291701 0.405081 0.863021 Cl\n0.037341 0.054205 0.705835 Cl\n0.925181 0.737371 0.755482 F\n0.702171 0.569160 0.571843 F\n0.832099 0.778623 0.940008 F\n0.772626 0.534308 0.806156 F\n0.614906 0.749119 0.710081 F\n0.423703 0.284302 0.270178 F\n0.251430 0.443331 0.214255 F\n0.168451 0.198587 0.055448 F\n0.310678 0.386371 0.441285 F\n0.237680 0.137592 0.281317 F\n0.059291 0.294540 0.228403 F\n0.984840 0.523423 0.158766 F\n",
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"density_atomic": 0.04089606777499833,
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"volume_molar": 14.725476280831126,
"formula_full": "Te4 As2 S8 N8 Cl6 F12",
"formula_reduced": "Te2AsS4N4(ClF2)3",
"formula_anonymous": "AB2C3D4E4F6",
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"updated_at": "2021-11-28T01:34:38.323000Z",
"spacegroup": 1
}
]
}