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{
"id": "mp-1210520",
"created_at": "2022-09-04T14:44:13.355676Z",
"structure_string": "Rb8 Ta4 Ag4 S8\n1.0\n5.881509 0.000000 0.000000\n2.940754 6.185233 0.000000\n2.940754 0.000000 23.146372\nRb Ta Ag S\n8 4 4 8\ndirect\n0.504382 0.271682 0.607962 Rb\n0.887656 0.728318 0.607962 Rb\n0.223936 0.271682 0.392038 Rb\n0.245618 0.228318 0.892038 Rb\n0.384026 0.728318 0.392038 Rb\n0.862344 0.771682 0.892038 Rb\n0.526064 0.228318 0.107962 Rb\n0.365974 0.771682 0.107962 Rb\n0.875000 0.250000 0.250000 Ta\n0.875000 0.750000 0.250000 Ta\n0.875000 0.250000 0.750000 Ta\n0.375000 0.750000 0.750000 Ta\n0.375000 0.250000 0.250000 Ag\n0.375000 0.750000 0.250000 Ag\n0.375000 0.250000 0.750000 Ag\n0.875000 0.750000 0.750000 Ag\n0.990836 0.239010 0.151350 S\n0.857814 0.760990 0.151350 S\n0.770154 0.239010 0.848650 S\n0.759164 0.260990 0.348650 S\n0.381196 0.760990 0.848650 S\n0.892186 0.739010 0.348650 S\n0.979846 0.260990 0.651350 S\n0.368804 0.739010 0.651350 S\n",
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"formula_full": "Rb8 Ta4 Ag4 S8",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 70
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{
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"structure_string": "Sr2 Hf1 Zr1 O6\n1.0\n0.000000 -4.169807 -4.169807\n4.169807 0.000000 -4.169807\n4.169807 -4.169807 0.000000\nSr Hf Zr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.751916 0.248084 0.248084 O\n0.248084 0.751916 0.751916 O\n0.751916 0.248084 0.751916 O\n0.248084 0.751916 0.248084 O\n0.751916 0.751916 0.248084 O\n0.248084 0.248084 0.751916 O\n",
"nsites": 10,
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"elements": [
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"density": 6.194819915218794,
"density_atomic": 0.06896395219449146,
"volume": 145.00329058575556,
"volume_molar": 8.732302265706027,
"formula_full": "Sr2 Hf1 Zr1 O6",
"formula_reduced": "Sr2HfZrO6",
"formula_anonymous": "ABC2D6",
"energy": -88.50695345,
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"updated_at": "2021-11-28T01:36:10.028000Z",
"spacegroup": 225
},
{
"id": "mp-40866",
"created_at": "2022-09-04T14:44:44.774577Z",
"structure_string": "Ca4 La4 Ti4 Mn4 O24\n1.0\n-5.564668 -5.673985 0.029521\n5.525402 0.000000 7.615779\n-5.564668 5.673985 0.029521\nCa La Ti Mn O\n4 4 4 4 24\ndirect\n0.106253 0.250932 0.654742 Ca\n0.606253 0.250932 0.154742 Ca\n0.904742 0.750932 0.856253 Ca\n0.404742 0.750932 0.356253 Ca\n0.600987 0.250028 0.640605 La\n0.100987 0.250028 0.140605 La\n0.390605 0.750028 0.850987 La\n0.890605 0.750028 0.350987 La\n0.249310 0.001188 0.750740 Ti\n0.749310 0.001188 0.250740 Ti\n0.000740 0.501188 0.999310 Ti\n0.500740 0.501188 0.499310 Ti\n0.499282 0.499297 0.999888 Mn\n0.249888 0.999297 0.249282 Mn\n0.999282 0.499297 0.499888 Mn\n0.749888 0.999297 0.749282 Mn\n0.572399 0.745367 0.095846 O\n0.072399 0.745367 0.595846 O\n0.845846 0.245367 0.822399 O\n0.345846 0.245367 0.322399 O\n0.026301 0.040478 0.809860 O\n0.526301 0.040478 0.309860 O\n0.059860 0.540478 0.776301 O\n0.559860 0.540478 0.276301 O\n0.219261 0.458091 0.016909 O\n0.719261 0.458091 0.516909 O\n0.266909 0.958091 0.969261 O\n0.766909 0.958091 0.469261 O\n0.229207 0.044042 0.532953 O\n0.729207 0.044042 0.032953 O\n0.282953 0.544042 0.479207 O\n0.782953 0.544042 0.979207 O\n0.436990 0.456389 0.720303 O\n0.936990 0.456389 0.220303 O\n0.470303 0.956389 0.686990 O\n0.970303 0.956389 0.186990 O\n0.659109 0.754187 0.679055 O\n0.159109 0.754187 0.179055 O\n0.929055 0.254187 0.409109 O\n0.429055 0.254187 0.909109 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Ca-La-Mn-O-Ti",
"density": 5.1977281967197735,
"density_atomic": 0.08285521629068901,
"volume": 482.7698458919486,
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"formula_full": "Ca4 La4 Ti4 Mn4 O24",
"formula_reduced": "CaLaTiMnO6",
"formula_anonymous": "ABCDE6",
"energy": -345.19600355,
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"updated_at": "2021-11-28T01:36:45.924000Z",
"spacegroup": 7
},
{
"id": "mp-759304",
"created_at": "2022-09-04T14:45:07.101002Z",
"structure_string": "Na12 Mn4 O12\n1.0\n0.272462 5.903909 -0.029576\n0.005242 2.728147 5.986364\n11.579308 -0.409016 0.054455\nNa Mn O\n12 4 12\ndirect\n0.764814 0.448698 0.032683 Na\n0.764906 0.448827 0.532712 Na\n0.235088 0.551195 0.467289 Na\n0.235189 0.551304 0.967321 Na\n0.770050 0.980299 0.061202 Na\n0.770124 0.980119 0.561264 Na\n0.229885 0.019878 0.438737 Na\n0.229952 0.019701 0.938808 Na\n0.240237 0.774359 0.222879 Na\n0.240280 0.774298 0.722951 Na\n0.759722 0.225694 0.277051 Na\n0.759766 0.225645 0.777124 Na\n0.198480 0.317498 0.692406 Mn\n0.801545 0.682465 0.307571 Mn\n0.198174 0.317885 0.192170 Mn\n0.801728 0.682127 0.807829 Mn\n0.100171 0.107248 0.125778 O\n0.100211 0.107181 0.625819 O\n0.899807 0.892788 0.374167 O\n0.899844 0.892749 0.874225 O\n0.475615 0.326844 0.117694 O\n0.475694 0.326655 0.617814 O\n0.524324 0.673349 0.382177 O\n0.524376 0.673192 0.882325 O\n0.944267 0.643037 0.154513 O\n0.944391 0.642701 0.654770 O\n0.055599 0.357310 0.345245 O\n0.055761 0.356954 0.845474 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 2.7789223275421446,
"density_atomic": 0.06814522743920592,
"volume": 410.8871751140534,
"volume_molar": 8.837215732198567,
"formula_full": "Na12 Mn4 O12",
"formula_reduced": "Na3MnO3",
"formula_anonymous": "AB3C3",
"energy": -160.34615939,
"energy_per_atom": -5.726648549642857,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:59.354000Z",
"spacegroup": 2
},
{
"id": "mp-754807",
"created_at": "2022-09-04T14:45:07.442267Z",
"structure_string": "Li4 Fe4 Sb4 O16\n1.0\n6.213447 0.000298 0.000012\n0.000296 6.214710 0.000170\n0.000020 0.000246 8.599294\nLi Fe Sb O\n4 4 4 16\ndirect\n0.000002 0.213374 0.000030 Li\n0.000001 0.786619 0.499995 Li\n0.213331 0.999999 0.249976 Li\n0.786656 0.999995 0.749987 Li\n0.757492 0.242469 0.375065 Fe\n0.757353 0.757402 0.124960 Fe\n0.242636 0.242601 0.624964 Fe\n0.242467 0.757504 0.875050 Fe\n0.233969 0.500025 0.249989 Sb\n0.500017 0.234139 0.999992 Sb\n0.499962 0.765860 0.500032 Sb\n0.766022 0.499979 0.749991 Sb\n0.025398 0.264823 0.251698 O\n0.025368 0.735215 0.248207 O\n0.264915 0.025516 0.998131 O\n0.264853 0.974501 0.501931 O\n0.735177 0.025505 0.001919 O\n0.735141 0.974468 0.498172 O\n0.974591 0.264799 0.748137 O\n0.974557 0.735163 0.751782 O\n0.270952 0.478619 0.014433 O\n0.270849 0.521455 0.485557 O\n0.478581 0.271132 0.235538 O\n0.478485 0.728961 0.264468 O\n0.521545 0.271007 0.764418 O\n0.521454 0.728946 0.735589 O\n0.729065 0.521432 0.514464 O\n0.729164 0.478495 0.985528 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-Li-O-Sb",
"density": 4.971591209633714,
"density_atomic": 0.08432216904059317,
"volume": 332.0597693178486,
"volume_molar": 7.1418238270186185,
"formula_full": "Li4 Fe4 Sb4 O16",
"formula_reduced": "LiFeSbO4",
"formula_anonymous": "ABCD4",
"energy": -191.78812858,
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"updated_at": "2021-11-28T01:36:57.131000Z",
"spacegroup": 95
},
{
"id": "mp-1028938",
"created_at": "2022-09-04T14:44:28.217136Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n1.697860 -2.940780 0.000000\n1.697860 2.940780 0.000000\n0.000000 0.000000 38.837335\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.000000 0.000000 0.330110 Te\n0.000000 0.000000 0.706100 Te\n0.000000 0.000000 0.233467 Te\n0.000000 0.000000 0.608987 Te\n0.000000 0.000000 0.469643 Mo\n0.333333 0.666667 0.281761 Mo\n0.000000 0.000000 0.093913 W\n0.333333 0.666667 0.657547 W\n0.333333 0.666667 0.427155 Se\n0.333333 0.666667 0.512198 Se\n0.333333 0.666667 0.055113 S\n0.333333 0.666667 0.132755 S\n",
"nsites": 12,
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"elements": [
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"Se",
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],
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"density": 5.531859518760601,
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"volume": 387.8321696640889,
"volume_molar": 19.463165974777876,
"formula_full": "Te4 Mo2 W2 Se2 S2",
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"spacegroup": 156
},
{
"id": "mp-1033946",
"created_at": "2022-09-04T14:45:00.339758Z",
"structure_string": "K1 Na1 Mg14 O15\n1.0\n8.747717 0.000000 0.000000\n0.000000 8.653976 0.000000\n0.000000 0.000000 4.433197\nK Na Mg O\n1 1 14 15\ndirect\n0.987989 0.000000 0.000000 K\n0.502159 0.500000 0.000000 Na\n0.977736 0.500000 0.000000 Mg\n0.497517 0.000000 0.000000 Mg\n0.009058 0.251900 0.500000 Mg\n0.009058 0.748100 0.500000 Mg\n0.495456 0.252131 0.500000 Mg\n0.495456 0.747869 0.500000 Mg\n0.252659 0.000000 0.500000 Mg\n0.248126 0.500000 0.500000 Mg\n0.741882 0.000000 0.500000 Mg\n0.743602 0.500000 0.500000 Mg\n0.256483 0.225376 0.000000 Mg\n0.256483 0.774624 0.000000 Mg\n0.730758 0.250226 0.000000 Mg\n0.730758 0.749774 -0.000000 Mg\n0.270833 0.000000 0.000000 O\n0.720744 0.000000 0.000000 O\n0.754180 0.500000 0.000000 O\n0.254837 0.259238 0.500000 O\n0.254837 0.740762 0.500000 O\n0.750764 0.251286 0.500000 O\n0.750764 0.748714 0.500000 O\n0.017141 0.000000 0.500000 O\n0.007859 0.500000 0.500000 O\n0.495996 0.000000 0.500000 O\n0.484618 0.500000 0.500000 O\n0.033880 0.283762 -0.000000 O\n0.033880 0.716238 -0.000000 O\n0.492243 0.243315 -0.000000 O\n0.492243 0.756685 0.000000 O\n",
"nsites": 31,
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"elements": [
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"volume": 335.6042420673826,
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"formula_full": "K1 Na1 Mg14 O15",
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"energy": -182.62385946,
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"spacegroup": 25
},
{
"id": "mp-1234650",
"created_at": "2022-09-04T14:45:13.964143Z",
"structure_string": "Sr6 Mg1 Te8 O22\n1.0\n7.356775 0.220283 -2.387690\n-2.574152 9.400020 -1.820216\n0.244145 -0.479432 9.700115\nSr Mg Te O\n6 1 8 22\ndirect\n0.303230 0.052715 0.159589 Sr\n0.714177 0.940563 0.895837 Sr\n0.863987 0.061414 0.330727 Sr\n0.137040 0.920532 0.692284 Sr\n0.257402 0.541488 0.554899 Sr\n0.684385 0.455654 0.396744 Sr\n0.577253 0.516985 0.848903 Mg\n0.040788 0.331056 0.176631 Te\n0.925846 0.619965 0.806498 Te\n0.061140 0.266063 0.791339 Te\n0.962076 0.734859 0.201181 Te\n0.396672 0.742817 0.011987 Te\n0.559386 0.274617 0.980823 Te\n0.508014 0.807548 0.454723 Te\n0.520297 0.199603 0.576196 Te\n0.969271 0.524165 0.624341 O\n0.973938 0.461029 0.317104 O\n0.452038 0.604464 0.387348 O\n0.512896 0.396794 0.623944 O\n0.813402 0.185235 0.106187 O\n0.250106 0.858661 0.932362 O\n0.742171 0.206267 0.730570 O\n0.345127 0.856522 0.298734 O\n0.372148 0.815088 0.589514 O\n0.613307 0.193963 0.415282 O\n0.053113 0.142329 0.609597 O\n0.915161 0.821257 0.379512 O\n0.477760 0.283457 0.145649 O\n0.456791 0.675468 0.830094 O\n0.594906 0.909498 0.114020 O\n0.457153 0.085581 0.858422 O\n0.971968 0.900071 0.130068 O\n0.064938 0.130373 0.898539 O\n0.168588 0.242447 0.311542 O\n0.863612 0.782740 0.743303 O\n0.718751 0.616211 0.071454 O\n0.359492 0.356787 0.865166 O\n",
"nsites": 37,
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"elements": [
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"formula_full": "Sr6 Mg1 Te8 O22",
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"energy": -226.83863666,
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"spacegroup": 1
},
{
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{
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{
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"structure_string": "Li8 H16 S8 O32\n1.0\n6.135310 0.000000 0.000000\n0.000000 10.193663 0.000000\n0.000000 0.000000 10.595345\nLi H S O\n8 16 8 32\ndirect\n0.940603 0.164497 0.426558 Li\n0.440603 0.335503 0.073442 Li\n0.559397 0.664497 0.573442 Li\n0.059397 0.835503 0.926558 Li\n0.059397 0.835503 0.573442 Li\n0.559397 0.664497 0.926558 Li\n0.440603 0.335503 0.426558 Li\n0.940603 0.164497 0.073442 Li\n0.297142 0.748786 0.107198 H\n0.797142 0.751214 0.392802 H\n0.202858 0.248786 0.892802 H\n0.702858 0.251214 0.607198 H\n0.702858 0.251214 0.892802 H\n0.202858 0.248786 0.607198 H\n0.797142 0.751214 0.107198 H\n0.297142 0.748786 0.392802 H\n0.208488 0.619246 0.048356 H\n0.708488 0.880754 0.451644 H\n0.291512 0.119246 0.951644 H\n0.791512 0.380754 0.548356 H\n0.791512 0.380754 0.951644 H\n0.291512 0.119246 0.548356 H\n0.708488 0.880754 0.048356 H\n0.208488 0.619246 0.451644 H\n0.966515 0.591211 0.750000 S\n0.466515 0.908789 0.750000 S\n0.533485 0.091211 0.250000 S\n0.033485 0.408789 0.250000 S\n0.260693 0.466088 0.750000 S\n0.760693 0.033912 0.750000 S\n0.239307 0.966088 0.250000 S\n0.739307 0.533912 0.250000 S\n0.765920 0.794084 0.474799 O\n0.265920 0.705916 0.025201 O\n0.734080 0.294084 0.525201 O\n0.234080 0.205916 0.974799 O\n0.234080 0.205916 0.525201 O\n0.734080 0.294084 0.974799 O\n0.265920 0.705916 0.474799 O\n0.765920 0.794084 0.025201 O\n0.044679 0.728518 0.750000 O\n0.544679 0.771482 0.750000 O\n0.455321 0.228518 0.250000 O\n0.955321 0.271482 0.250000 O\n0.146783 0.444378 0.367160 O\n0.646783 0.055622 0.132840 O\n0.353217 0.944378 0.632840 O\n0.853217 0.555622 0.867160 O\n0.853217 0.555622 0.632840 O\n0.353217 0.944378 0.867160 O\n0.646783 0.055622 0.367160 O\n0.146783 0.444378 0.132840 O\n0.165884 0.332493 0.750000 O\n0.665884 0.167507 0.750000 O\n0.334116 0.832493 0.250000 O\n0.834116 0.667507 0.250000 O\n0.622948 0.503132 0.366758 O\n0.122948 0.996868 0.133242 O\n0.877052 0.003132 0.633242 O\n0.377052 0.496868 0.866758 O\n0.377052 0.496868 0.633242 O\n0.877052 0.003132 0.866758 O\n0.122948 0.996868 0.366758 O\n0.622948 0.503132 0.133242 O\n",
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}