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{
"id": "mp-1041630",
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{
"id": "mp-1079785",
"created_at": "2022-09-04T14:44:17.449820Z",
"structure_string": "Y4 Cd2 Ge4\n1.0\n7.321976 0.000000 0.000000\n0.000000 7.321976 0.000000\n0.000000 0.000000 4.234956\nY Cd Ge\n4 2 4\ndirect\n0.677881 0.177881 0.500000 Y\n0.322119 0.822119 0.500000 Y\n0.177881 0.322119 0.500000 Y\n0.822119 0.677881 0.500000 Y\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Cd\n0.122249 0.622249 0.000000 Ge\n0.877751 0.377751 0.000000 Ge\n0.622249 0.877751 0.000000 Ge\n0.377751 0.122249 0.000000 Ge\n",
"nsites": 10,
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"formula_full": "Y4 Cd2 Ge4",
"formula_reduced": "Y2CdGe2",
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"energy": -53.57801478,
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"total_magnetization": 6.92e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.417000Z",
"spacegroup": 127
},
{
"id": "mp-1203624",
"created_at": "2022-09-04T14:44:16.633660Z",
"structure_string": "Si4 B2 As2 H58 C18 N2\n1.0\n7.803896 5.483308 0.000000\n-7.803896 5.483308 0.000000\n0.000000 0.000000 11.821124\nSi B As H C N\n4 2 2 58 18 2\ndirect\n0.974248 0.214096 0.272088 Si\n0.214096 0.974248 0.272088 Si\n0.025752 0.785904 0.772088 Si\n0.785904 0.025752 0.772088 Si\n0.352205 0.352205 0.356256 B\n0.647795 0.647795 0.856256 B\n0.158799 0.158799 0.380895 As\n0.841201 0.841201 0.880895 As\n0.320182 0.450859 0.309269 H\n0.450859 0.320182 0.309269 H\n0.679818 0.549141 0.809269 H\n0.549141 0.679818 0.809269 H\n0.822356 0.371564 0.314241 H\n0.371564 0.822356 0.314241 H\n0.177644 0.628436 0.814241 H\n0.628436 0.177644 0.814241 H\n0.866290 0.294994 0.441863 H\n0.294994 0.866290 0.441863 H\n0.133710 0.705006 0.941863 H\n0.705006 0.133710 0.941863 H\n0.001460 0.452031 0.377282 H\n0.452031 0.001460 0.377282 H\n0.998540 0.547969 0.877282 H\n0.547969 0.998540 0.877282 H\n0.762395 0.981354 0.325585 H\n0.981354 0.762395 0.325585 H\n0.237605 0.018646 0.825585 H\n0.018646 0.237605 0.825585 H\n0.713500 0.084592 0.216351 H\n0.084592 0.713500 0.216351 H\n0.286500 0.915408 0.716351 H\n0.915408 0.286500 0.716351 H\n0.821537 0.970790 0.183248 H\n0.970790 0.821537 0.183248 H\n0.178463 0.029210 0.683248 H\n0.029210 0.178463 0.683248 H\n0.049348 0.221602 0.069037 H\n0.221602 0.049348 0.069037 H\n0.950652 0.778398 0.569037 H\n0.778398 0.950652 0.569037 H\n0.940348 0.337195 0.092878 H\n0.337195 0.940348 0.092878 H\n0.059652 0.662805 0.592878 H\n0.662805 0.059652 0.592878 H\n0.131357 0.400704 0.132907 H\n0.400704 0.131357 0.132907 H\n0.868643 0.599296 0.632907 H\n0.599296 0.868643 0.632907 H\n0.611001 0.611001 0.530859 H\n0.388999 0.388999 0.030859 H\n0.639884 0.525382 0.401658 H\n0.525382 0.639884 0.401658 H\n0.360116 0.474618 0.901658 H\n0.474618 0.360116 0.901658 H\n0.530427 0.382804 0.624398 H\n0.382804 0.530427 0.624398 H\n0.469573 0.617196 0.124398 H\n0.617196 0.469573 0.124398 H\n0.384662 0.224015 0.568504 H\n0.224015 0.384662 0.568504 H\n0.615338 0.775985 0.068504 H\n0.775985 0.615338 0.068504 H\n0.561680 0.292019 0.498493 H\n0.292019 0.561680 0.498493 H\n0.438320 0.707981 0.998493 H\n0.707981 0.438320 0.998493 H\n0.911288 0.346477 0.360444 C\n0.346477 0.911288 0.360444 C\n0.088712 0.653523 0.860444 C\n0.653523 0.088712 0.860444 C\n0.802537 0.045212 0.247781 C\n0.045212 0.802537 0.247781 C\n0.197463 0.954788 0.747781 C\n0.954788 0.197463 0.747781 C\n0.030153 0.302025 0.128331 C\n0.302025 0.030153 0.128331 C\n0.969847 0.697975 0.628331 C\n0.697975 0.969847 0.628331 C\n0.559828 0.559828 0.450751 C\n0.440172 0.440172 0.950751 C\n0.479106 0.324070 0.547071 C\n0.324070 0.479106 0.547071 C\n0.520894 0.675930 0.047071 C\n0.675930 0.520894 0.047071 C\n0.426552 0.426552 0.476878 N\n0.573448 0.573448 0.976878 N\n",
"nsites": 86,
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"elements": [
"Si",
"B",
"As",
"H",
"C",
"N"
],
"chemical_system": "As-B-C-H-N-Si",
"density": 0.9626197564726423,
"density_atomic": 0.08500717200936324,
"volume": 1011.6793438385106,
"volume_molar": 7.084273735558081,
"formula_full": "Si4 B2 As2 H58 C18 N2",
"formula_reduced": "Si2BAsH29C9N",
"formula_anonymous": "ABCD2E9F29",
"energy": -440.4374514999999,
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"updated_at": "2021-11-28T01:36:39.482000Z",
"spacegroup": 36
},
{
"id": "mp-1100332",
"created_at": "2022-09-04T14:44:16.637867Z",
"structure_string": "Ca4 Sn2 S8\n1.0\n0.000000 5.647319 5.647319\n5.647319 0.000000 5.647319\n5.647319 5.647319 0.000000\nCa Sn S\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Ca\n0.625000 0.125000 0.125000 Ca\n0.125000 0.125000 0.125000 Ca\n0.125000 0.125000 0.625000 Ca\n0.500000 0.500000 0.500000 Sn\n0.750000 0.750000 0.750000 Sn\n0.374924 0.875227 0.374924 S\n0.875227 0.374924 0.374924 S\n0.374924 0.374924 0.374924 S\n0.374924 0.374924 0.875227 S\n0.875076 0.374773 0.875076 S\n0.374773 0.875076 0.875076 S\n0.875076 0.875076 0.875076 S\n0.875076 0.875076 0.374773 S\n",
"nsites": 14,
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"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.016040711456127,
"density_atomic": 0.03886611029386007,
"volume": 360.2109882915572,
"volume_molar": 15.49458053421764,
"formula_full": "Ca4 Sn2 S8",
"formula_reduced": "Ca2SnS4",
"formula_anonymous": "AB2C4",
"energy": -71.3657729,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.988000Z",
"spacegroup": 227
},
{
"id": "mp-1225377",
"created_at": "2022-09-04T14:44:16.641283Z",
"structure_string": "Eu2 Fe1 P3 Pt7\n1.0\n-2.041879 2.041879 13.492267\n2.041879 -2.041879 13.492267\n2.041879 2.041879 -13.492267\nEu Fe P Pt\n2 1 3 7\ndirect\n0.664804 0.664804 0.000000 Eu\n0.335196 0.335196 0.000000 Eu\n0.500000 0.500000 0.000000 Fe\n0.880236 0.880236 0.000000 P\n0.119764 0.119764 0.000000 P\n0.250000 0.750000 0.500000 P\n0.429681 0.929681 0.500000 Pt\n0.929334 0.429334 0.500000 Pt\n0.570666 0.070666 0.500000 Pt\n0.070319 0.570319 0.500000 Pt\n0.792946 0.792946 0.000000 Pt\n0.207054 0.207054 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n",
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"elements": [
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],
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"density": 13.418546695340794,
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"volume": 225.011608079594,
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"formula_full": "Eu2 Fe1 P3 Pt7",
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"spacegroup": 119
},
{
"id": "mp-1020144",
"created_at": "2022-09-04T14:44:16.649942Z",
"structure_string": "Na16 Be32 B32 O88\n1.0\n8.906096 0.000000 0.000000\n-4.436716 12.077569 0.000000\n-0.005278 -0.012040 15.365355\nNa Be B O\n16 32 32 88\ndirect\n0.758079 0.782304 0.103174 Na\n0.607509 0.270534 0.209551 Na\n0.319464 0.395023 0.711563 Na\n0.756366 0.311176 0.970738 Na\n0.775506 0.847594 0.567521 Na\n0.172096 0.900453 0.604760 Na\n0.637531 0.808430 0.346674 Na\n0.283534 0.858874 0.840473 Na\n0.805256 0.374882 0.510814 Na\n0.126493 0.304707 0.005663 Na\n0.255099 0.324821 0.245732 Na\n0.668664 0.343907 0.744008 Na\n0.168441 0.372948 0.467635 Na\n0.653332 0.846095 0.819023 Na\n0.156391 0.827655 0.069766 Na\n0.268973 0.820480 0.311496 Na\n0.496918 0.663534 0.695574 Be\n0.254097 0.159289 0.609892 Be\n0.975486 0.133854 0.867888 Be\n0.987482 0.141585 0.359390 Be\n0.491968 0.152169 0.869035 Be\n0.004495 0.660122 0.704094 Be\n0.962856 0.546273 0.368226 Be\n0.754634 0.155883 0.619943 Be\n0.751733 0.634007 0.444234 Be\n0.449704 0.531158 0.369805 Be\n0.976950 0.623410 0.196943 Be\n0.262168 0.644926 0.446253 Be\n0.738618 0.114837 0.112710 Be\n0.481044 0.619890 0.202605 Be\n0.461059 0.070304 0.700094 Be\n0.473185 0.124647 0.362632 Be\n0.238175 0.622201 0.954692 Be\n0.935441 0.022505 0.204144 Be\n0.437030 0.018323 0.194382 Be\n0.946663 0.538695 0.859103 Be\n0.230807 0.111676 0.115880 Be\n0.958149 0.055679 0.696977 Be\n0.749657 0.629868 0.952503 Be\n0.462634 0.556166 0.863130 Be\n0.178428 0.040164 0.452827 Be\n0.184357 0.033474 0.943784 Be\n0.670531 0.025946 0.945604 Be\n0.193943 0.557457 0.613632 Be\n0.178305 0.518160 0.118857 Be\n0.675826 0.513723 0.113253 Be\n0.699403 0.557374 0.616153 Be\n0.693139 0.047805 0.454494 Be\n0.953713 0.832860 0.914018 B\n0.470805 0.818448 0.158432 B\n0.486183 0.351994 0.568056 B\n0.965155 0.853448 0.744865 B\n0.482134 0.604810 0.531484 B\n0.431479 0.322185 0.071130 B\n0.988820 0.615448 0.533035 B\n0.449178 0.862348 0.660100 B\n0.974134 0.338989 0.824539 B\n0.962139 0.825700 0.244901 B\n0.950374 0.340892 0.323553 B\n0.970618 0.839364 0.414789 B\n0.465502 0.847573 0.490374 B\n0.934857 0.321969 0.155110 B\n0.472385 0.102452 0.531725 B\n0.465809 0.085387 0.031769 B\n0.223389 0.104523 0.782150 B\n0.980358 0.116993 0.530544 B\n0.454553 0.351700 0.900523 B\n0.727857 0.606544 0.781839 B\n0.712958 0.564098 0.281932 B\n0.474577 0.328641 0.399901 B\n0.717419 0.090819 0.781414 B\n0.986398 0.355126 0.658463 B\n0.224250 0.591666 0.781997 B\n0.205493 0.064842 0.283297 B\n0.456742 0.824371 0.989809 B\n0.707903 0.072182 0.282619 B\n0.953443 0.066258 0.031662 B\n0.465878 0.580250 0.033773 B\n0.962418 0.572495 0.031660 B\n0.216774 0.574572 0.282922 B\n0.412605 0.938798 0.709669 O\n0.571483 0.627403 0.607071 O\n0.072961 0.631983 0.610127 O\n0.932896 0.925448 0.688195 O\n0.557612 0.119561 0.609023 O\n0.617936 0.915974 0.470707 O\n0.938609 0.418241 0.381481 O\n0.375071 0.771465 0.431484 O\n0.389999 0.887777 0.182154 O\n0.396331 0.399854 0.376756 O\n0.831267 0.245336 0.101229 O\n0.493547 0.251952 0.343965 O\n0.891086 0.407390 0.846360 O\n0.063293 0.915234 0.472113 O\n0.507713 0.749736 0.215864 O\n0.881298 0.332758 0.240010 O\n0.823869 0.765417 0.437703 O\n0.082694 0.429110 0.600263 O\n0.030853 0.271268 0.345116 O\n0.879134 0.892153 0.219591 O\n0.541966 0.086051 0.110171 O\n0.053680 0.790166 0.720961 O\n0.076099 0.602646 0.782055 O\n0.057682 0.119035 0.608866 O\n0.048573 0.350772 0.742133 O\n0.590669 0.428072 0.622403 O\n0.585729 0.628969 0.782488 O\n0.302180 0.557330 0.033383 O\n0.060139 0.118007 0.453321 O\n0.899196 0.841796 0.828988 O\n0.547397 0.099492 0.453994 O\n0.801411 0.558358 0.031010 O\n0.540205 0.336241 0.484613 O\n0.335742 0.289087 0.594574 O\n0.433349 0.428743 0.846015 O\n0.400292 0.853903 0.572309 O\n0.556828 0.107009 0.956645 O\n0.081821 0.388271 0.126476 O\n0.070549 0.108015 0.783177 O\n0.031417 0.063704 0.109044 O\n0.835122 0.286746 0.636759 O\n0.065589 0.088344 0.280764 O\n0.043162 0.090885 0.955786 O\n0.545065 0.903241 0.933096 O\n0.990063 0.751369 0.188932 O\n0.317771 0.243997 0.119850 O\n0.585572 0.124815 0.782744 O\n0.576264 0.384470 0.104933 O\n0.519608 0.792025 0.693787 O\n0.549398 0.586104 0.111315 O\n0.076240 0.597883 0.281834 O\n0.102216 0.902242 0.938538 O\n0.531406 0.281741 0.874261 O\n0.986151 0.260086 0.880507 O\n0.047195 0.584839 0.108880 O\n0.390622 0.341451 0.985584 O\n0.307729 0.753597 0.967924 O\n0.321241 0.590962 0.531709 O\n0.780897 0.549025 0.204628 O\n0.823420 0.113377 0.531080 O\n0.564699 0.576824 0.283605 O\n0.788152 0.076256 0.359903 O\n0.041094 0.574434 0.954185 O\n0.552268 0.599756 0.956992 O\n0.027162 0.835863 0.329381 O\n0.552298 0.072998 0.281358 O\n0.791941 0.050231 0.030752 O\n0.276285 0.053810 0.204898 O\n0.794225 0.586252 0.858272 O\n0.521397 0.816334 0.072109 O\n0.302894 0.063630 0.030683 O\n0.778009 0.061219 0.856739 O\n0.291706 0.572480 0.361383 O\n0.794814 0.571384 0.359308 O\n0.277356 0.055752 0.361057 O\n0.824160 0.590794 0.532089 O\n0.295388 0.086879 0.858049 O\n0.792055 0.086548 0.703559 O\n0.555361 0.595320 0.454523 O\n0.066034 0.616952 0.454616 O\n0.782231 0.066378 0.204870 O\n0.285359 0.554753 0.207383 O\n0.306971 0.115502 0.704795 O\n0.309773 0.086098 0.534139 O\n0.299700 0.588324 0.859577 O\n0.853724 0.757858 0.969288 O\n0.301352 0.586462 0.703927 O\n0.804285 0.600864 0.704345 O\n",
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"formula_full": "Na16 Be32 B32 O88",
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