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{
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{
"id": "mp-1078848",
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"structure_string": "Os1 Br1 N5 Cl2 O1\n1.0\n-3.178291 3.178291 4.393042\n3.178291 -3.178291 4.393042\n3.178291 3.178291 -4.393042\nOs Br N Cl O\n1 1 5 2 1\ndirect\n0.966849 0.966849 0.000000 Os\n0.258448 0.258448 0.000000 Br\n0.752416 0.752416 0.000000 N\n0.779251 0.779251 0.572693 N\n0.206558 0.206558 0.427307 N\n0.206558 0.779251 0.000000 N\n0.779251 0.206558 0.000000 N\n0.240642 0.740642 0.500000 Cl\n0.740642 0.240642 0.500000 Cl\n0.622086 0.622086 0.000000 O\n",
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{
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"structure_string": "Rb1 Hf1 Mg14 O15\n1.0\n8.706708 0.000000 0.000000\n0.000000 8.891377 0.000000\n0.000000 0.000000 4.431368\nRb Hf Mg O\n1 1 14 15\ndirect\n0.045764 0.000000 -0.000000 Rb\n0.506373 0.500000 -0.000000 Hf\n0.992779 0.500000 -0.000000 Mg\n0.493630 0.000000 -0.000000 Mg\n0.993945 0.251063 0.500000 Mg\n0.993945 0.748937 0.500000 Mg\n0.502137 0.240817 0.500000 Mg\n0.502137 0.759183 0.500000 Mg\n0.266206 0.000000 0.500000 Mg\n0.238280 0.500000 0.500000 Mg\n0.747073 0.000000 0.500000 Mg\n0.759174 0.500000 0.500000 Mg\n0.246722 0.262046 -0.000000 Mg\n0.246722 0.737954 -0.000000 Mg\n0.757747 0.236073 -0.000000 Mg\n0.757747 0.763927 0.000000 Mg\n0.256288 0.500000 -0.000000 O\n0.724597 0.000000 -0.000000 O\n0.747470 0.500000 -0.000000 O\n0.248957 0.254850 0.500000 O\n0.248957 0.745150 0.500000 O\n0.746248 0.254378 0.500000 O\n0.746248 0.745622 0.500000 O\n0.972844 0.000000 0.500000 O\n0.998602 0.500000 0.500000 O\n0.504770 0.000000 0.500000 O\n0.501917 0.500000 0.500000 O\n0.997439 0.279047 -0.000000 O\n0.997439 0.720953 0.000000 O\n0.503921 0.260003 -0.000000 O\n0.503921 0.739997 0.000000 O\n",
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],
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"formula_full": "Rb1 Hf1 Mg14 O15",
"formula_reduced": "RbHfMg14O15",
"formula_anonymous": "ABC14D15",
"energy": -190.25591207,
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"spacegroup": 25
},
{
"id": "mp-11383",
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"structure_string": "Np2 Fe4\n1.0\n0.000000 3.421353 3.421353\n3.421353 0.000000 3.421353\n3.421353 3.421353 0.000000\nNp Fe\n2 4\ndirect\n0.750000 0.750000 0.750000 Np\n0.500000 0.500000 0.500000 Np\n0.125000 0.625000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.625000 0.125000 0.125000 Fe\n0.125000 0.125000 0.125000 Fe\n",
"nsites": 6,
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"elements": [
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"density": 14.45755771758278,
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"volume": 80.09836494425029,
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"formula_full": "Np2 Fe4",
"formula_reduced": "NpFe2",
"formula_anonymous": "AB2",
"energy": -59.04375279,
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"updated_at": "2021-11-28T01:35:56.240000Z",
"spacegroup": 227
},
{
"id": "mp-20735",
"created_at": "2022-09-04T14:42:44.105536Z",
"structure_string": "Ce3 Sn1\n1.0\n4.792227 0.000000 0.000000\n0.000000 4.792227 0.000000\n0.000000 0.000000 4.792227\nCe Sn\n3 1\ndirect\n0.500000 0.500000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.000000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Sn\n",
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"formula_full": "Ce3 Sn1",
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"energy": -23.45774582,
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"updated_at": "2021-11-28T01:35:59.294000Z",
"spacegroup": 221
},
{
"id": "mp-1219434",
"created_at": "2022-09-04T14:42:44.003587Z",
"structure_string": "Sc4 Fe6 Ru2\n1.0\n2.467812 -4.274376 0.000000\n2.467812 4.274376 0.000000\n0.000000 0.000000 8.351495\nSc Fe Ru\n4 6 2\ndirect\n0.333333 0.666667 0.436726 Sc\n0.666667 0.333333 0.563274 Sc\n0.666667 0.333333 0.936726 Sc\n0.333333 0.666667 0.063274 Sc\n0.827875 0.172125 0.250000 Fe\n0.827875 0.655749 0.250000 Fe\n0.344251 0.172125 0.250000 Fe\n0.172125 0.827875 0.750000 Fe\n0.172125 0.344251 0.750000 Fe\n0.655749 0.827875 0.750000 Fe\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 12,
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"elements": [
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],
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"density": 6.757866655217253,
"density_atomic": 0.06810864348573942,
"volume": 176.18909122030246,
"volume_molar": 8.841962564209513,
"formula_full": "Sc4 Fe6 Ru2",
"formula_reduced": "Sc2Fe3Ru",
"formula_anonymous": "AB2C3",
"energy": -98.49466235,
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"updated_at": "2021-11-28T01:35:55.877000Z",
"spacegroup": 194
},
{
"id": "mp-1226291",
"created_at": "2022-09-04T14:42:44.220848Z",
"structure_string": "Cr2 Ag2 Sn2 S8\n1.0\n-3.678388 3.788110 5.265035\n3.678388 -3.788110 5.265035\n3.678388 3.788110 -5.265035\nCr Ag Sn S\n2 2 2 8\ndirect\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.884819 0.634819 0.250000 Ag\n0.115181 0.365181 0.750000 Ag\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.730000 0.740012 0.510012 S\n0.730000 0.219988 0.989988 S\n0.718458 0.755039 0.963420 S\n0.291619 0.755039 0.536580 S\n0.270000 0.259988 0.489988 S\n0.270000 0.780012 0.010012 S\n0.281542 0.244961 0.036580 S\n0.708381 0.244961 0.463420 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.604211671197141,
"density_atomic": 0.04770750044343893,
"volume": 293.45490478165215,
"volume_molar": 12.623048166482187,
"formula_full": "Cr2 Ag2 Sn2 S8",
"formula_reduced": "CrAgSnS4",
"formula_anonymous": "ABCD4",
"energy": -76.73304350000001,
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{
"id": "mp-760770",
"created_at": "2022-09-04T14:42:44.319495Z",
"structure_string": "Li8 V6 P16 O58\n1.0\n9.766868 0.000000 0.000000\n4.840082 8.495163 0.000000\n0.105084 0.134629 14.311619\nLi V P O\n8 6 16 58\ndirect\n0.908356 0.778564 0.451560 Li\n0.312877 0.916890 0.438008 Li\n0.336141 0.764141 0.945456 Li\n0.905305 0.330069 0.937091 Li\n0.223669 0.691786 0.560382 Li\n0.772204 0.311375 0.441167 Li\n0.094167 0.673319 0.056817 Li\n0.944901 0.028204 0.993990 Li\n0.439881 0.562877 0.751481 V\n0.565641 0.427911 0.248460 V\n0.997660 0.565417 0.249427 V\n0.001013 0.431606 0.751335 V\n0.567744 0.997322 0.752286 V\n0.435062 0.002739 0.245430 V\n0.779267 0.918071 0.156473 P\n0.911762 0.771415 0.665324 P\n0.318288 0.912327 0.655605 P\n0.664362 0.666638 0.869498 P\n0.664428 0.664035 0.367044 P\n0.316861 0.770766 0.162508 P\n0.229693 0.677854 0.342197 P\n0.913050 0.313093 0.155986 P\n0.090651 0.683201 0.843597 P\n0.772138 0.319266 0.656086 P\n0.694025 0.219112 0.835418 P\n0.334690 0.333144 0.635501 P\n0.327532 0.341373 0.131666 P\n0.688136 0.081468 0.339538 P\n0.087080 0.224982 0.335871 P\n0.223171 0.079700 0.837095 P\n0.771252 0.992667 0.424638 O\n0.745101 0.917298 0.669531 O\n0.018604 0.770055 0.931998 O\n0.919562 0.742298 0.167022 O\n0.622002 0.920573 0.165857 O\n0.670921 0.810320 0.823483 O\n0.477186 0.905240 0.677508 O\n0.212155 0.985926 0.917020 O\n0.345299 0.911282 0.167259 O\n0.815182 0.662733 0.320520 O\n0.900487 0.622191 0.682025 O\n0.516419 0.813045 0.329178 O\n0.642006 0.674916 0.972845 O\n0.681114 0.656766 0.470426 O\n0.510136 0.674908 0.824951 O\n0.913336 0.470486 0.171351 O\n0.811375 0.512013 0.836641 O\n0.338247 0.743182 0.664636 O\n0.207647 0.788681 0.252300 O\n0.240745 0.755604 0.429590 O\n0.235116 0.768247 0.074683 O\n0.474725 0.615465 0.177588 O\n0.663082 0.514414 0.327904 O\n0.263766 0.653100 0.836972 O\n0.620574 0.479682 0.680802 O\n0.915837 0.341232 0.668927 O\n0.005059 0.791617 0.752317 O\n0.998269 0.763030 0.576211 O\n0.989039 0.236737 0.417624 O\n0.080304 0.660031 0.342640 O\n0.379905 0.519447 0.323631 O\n0.742815 0.342350 0.172385 O\n0.339251 0.482216 0.678676 O\n0.538471 0.380121 0.828251 O\n0.797262 0.208100 0.914862 O\n0.757217 0.258804 0.565131 O\n0.786484 0.199412 0.738808 O\n0.659914 0.253657 0.338172 O\n0.182476 0.495463 0.176105 O\n0.086905 0.529905 0.831104 O\n0.479794 0.335823 0.177320 O\n0.320217 0.366577 0.029087 O\n0.336591 0.344038 0.532134 O\n0.478659 0.183051 0.680599 O\n0.094891 0.379465 0.317862 O\n0.187549 0.335858 0.678116 O\n0.655345 0.083954 0.835539 O\n0.796630 0.003039 0.248719 O\n0.808995 0.989138 0.072833 O\n0.528054 0.089639 0.320671 O\n0.323984 0.196722 0.171540 O\n0.382891 0.077475 0.827907 O\n0.085395 0.251500 0.838912 O\n0.974295 0.239398 0.063433 O\n0.013103 0.199375 0.240069 O\n0.255032 0.082159 0.337303 O\n0.250786 0.981997 0.563177 O\n0.201268 0.010210 0.739223 O\n",
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"elements": [
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"density": 2.495766606162371,
"density_atomic": 0.07410830352947084,
"volume": 1187.451281555849,
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"formula_full": "Li8 V6 P16 O58",
"formula_reduced": "Li4V3P8O29",
"formula_anonymous": "A3B4C8D29",
"energy": -670.12853537,
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},
{
"id": "mp-772512",
"created_at": "2022-09-04T14:42:44.111488Z",
"structure_string": "Fe6 P6 O24\n1.0\n7.228944 -4.331456 0.000000\n7.228944 4.331456 0.000000\n4.633611 0.000000 7.039090\nFe P O\n6 6 24\ndirect\n0.000000 0.000000 0.000000 Fe\n0.353596 0.353596 0.353596 Fe\n0.853596 0.853596 0.853596 Fe\n0.500000 0.500000 0.500000 Fe\n0.146404 0.146404 0.146404 Fe\n0.646404 0.646404 0.646404 Fe\n0.750000 0.048134 0.451866 P\n0.048134 0.451866 0.750000 P\n0.451866 0.750000 0.048134 P\n0.548134 0.250000 0.951866 P\n0.951866 0.548134 0.250000 P\n0.250000 0.951866 0.548134 P\n0.892908 0.495216 0.676572 O\n0.495216 0.676572 0.892908 O\n0.676572 0.892908 0.495216 O\n0.904650 0.061738 0.249478 O\n0.823428 0.004784 0.607092 O\n0.595350 0.250522 0.438262 O\n0.061738 0.249478 0.904650 O\n0.250522 0.438262 0.595350 O\n0.392908 0.176572 0.995216 O\n0.438262 0.595350 0.250522 O\n0.750522 0.095350 0.938262 O\n0.995216 0.392908 0.176572 O\n0.004784 0.607092 0.823428 O\n0.249478 0.904650 0.061738 O\n0.561738 0.404650 0.749478 O\n0.607092 0.823428 0.004784 O\n0.749478 0.561738 0.404650 O\n0.938262 0.750522 0.095350 O\n0.404650 0.749478 0.561738 O\n0.176572 0.995216 0.392908 O\n0.095350 0.938262 0.750522 O\n0.323428 0.107092 0.504784 O\n0.504784 0.323428 0.107092 O\n0.107092 0.504784 0.323428 O\n",
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"formula_full": "Fe6 P6 O24",
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{
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"structure_string": "Li4 V6 Sb2 O16\n1.0\n-0.000676 -3.492245 4.939211\n6.159842 0.061177 0.042347\n0.105382 7.041143 4.979279\nLi V Sb O\n4 6 2 16\ndirect\n0.999275 0.261695 0.130809 Li\n0.500837 0.761622 0.631096 Li\n0.999217 0.738316 0.869203 Li\n0.500831 0.238350 0.368895 Li\n0.501944 0.000054 0.999948 V\n0.749450 0.249814 0.749658 V\n0.749479 0.750078 0.250301 V\n0.999169 0.499977 0.500013 V\n0.250495 0.749090 0.250108 V\n0.250472 0.250934 0.750002 V\n0.996839 0.000072 0.500003 Sb\n0.503555 0.500082 0.000030 Sb\n0.000281 0.533478 0.266241 O\n0.498334 0.031890 0.766110 O\n0.000290 0.466476 0.733734 O\n0.498545 0.968011 0.233796 O\n0.226501 0.757833 0.488335 O\n0.725749 0.254774 0.993477 O\n0.774539 0.755290 0.494313 O\n0.273424 0.258623 0.988032 O\n0.993748 0.982534 0.265438 O\n0.506490 0.483237 0.765361 O\n0.993540 0.017477 0.734556 O\n0.506191 0.516707 0.234659 O\n0.226376 0.242382 0.511675 O\n0.726124 0.744874 0.006678 O\n0.774479 0.244461 0.505690 O\n0.273826 0.741869 0.011841 O\n",
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]
}