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{
"id": "mp-1041272",
"created_at": "2022-09-04T14:47:18.851141Z",
"structure_string": "Zn6 Mo12 O24\n1.0\n6.449186 0.079397 -0.122946\n3.292438 5.546364 -0.098978\n9.396397 5.509770 15.080264\nZn Mo O\n6 12 24\ndirect\n0.124081 0.119660 0.045582 Zn\n0.111891 0.118226 0.380050 Zn\n0.497198 0.497323 0.335838 Zn\n0.126340 0.128717 0.708459 Zn\n0.501147 0.498598 0.003846 Zn\n0.872822 0.880141 0.621977 Zn\n0.500857 0.492646 0.167879 Mo\n0.503528 0.001846 0.165175 Mo\n0.487455 0.497995 0.499391 Mo\n0.005504 0.495667 0.166305 Mo\n0.490173 0.005909 0.497768 Mo\n0.499242 0.504749 0.666163 Mo\n0.886997 0.866715 0.287507 Mo\n0.507273 0.503058 0.834683 Mo\n0.995084 0.500667 0.497895 Mo\n0.507148 0.002816 0.833570 Mo\n0.005309 0.503078 0.834028 Mo\n0.885923 0.874423 0.955510 Mo\n0.265111 0.265014 0.081187 O\n0.264605 0.257101 0.242689 O\n0.246780 0.726489 0.088814 O\n0.731510 0.244903 0.088366 O\n0.250402 0.266040 0.414368 O\n0.283444 0.761721 0.241202 O\n0.253702 0.260958 0.575237 O\n0.767713 0.269816 0.243202 O\n0.731212 0.728705 0.092076 O\n0.236111 0.727460 0.420106 O\n0.719182 0.245740 0.421345 O\n0.730394 0.725165 0.254125 O\n0.264420 0.265489 0.750159 O\n0.266756 0.751702 0.579284 O\n0.742877 0.275395 0.579735 O\n0.270319 0.263958 0.910086 O\n0.718397 0.733966 0.424599 O\n0.252470 0.731605 0.755401 O\n0.731326 0.253581 0.755056 O\n0.733342 0.740924 0.582576 O\n0.283884 0.766935 0.909067 O\n0.772712 0.275475 0.909725 O\n0.741628 0.741530 0.757776 O\n0.733730 0.728094 0.922191 O\n",
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"formula_full": "Zn6 Mo12 O24",
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"energy": -328.52609594,
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"updated_at": "2021-11-28T01:38:02.975000Z",
"spacegroup": 1
},
{
"id": "mp-1041271",
"created_at": "2022-09-04T14:45:55.948952Z",
"structure_string": "Ba1 V4 O8\n1.0\n2.857185 -4.948789 0.000000\n2.857185 4.948789 0.000000\n0.000000 0.000000 7.949990\nBa V O\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.765187 V\n0.666667 0.333333 0.765187 V\n0.333333 0.666667 0.234813 V\n0.666667 0.333333 0.234813 V\n0.368941 0.368941 0.714362 O\n0.631059 0.000000 0.714362 O\n0.000000 0.631059 0.714362 O\n0.631059 0.631059 0.285638 O\n0.000000 0.368941 0.285638 O\n0.368941 0.000000 0.285638 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 13,
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"elements": [
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"V",
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],
"chemical_system": "Ba-O-V",
"density": 3.4647326524873105,
"density_atomic": 0.057824179028878736,
"volume": 224.8194478214295,
"volume_molar": 10.414572002816337,
"formula_full": "Ba1 V4 O8",
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"formula_anonymous": "AB4C8",
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"updated_at": "2021-11-28T01:37:13.886000Z",
"spacegroup": 162
},
{
"id": "mp-1041270",
"created_at": "2022-09-04T14:45:14.142950Z",
"structure_string": "Sb8 O18\n1.0\n3.887786 0.000000 0.000000\n0.000000 9.908484 0.000000\n0.000000 0.060724 10.039483\nSb O\n8 18\ndirect\n0.500000 0.472077 0.838062 Sb\n0.500000 0.160227 0.989421 Sb\n0.500000 0.664980 0.473269 Sb\n0.500000 0.963775 0.342861 Sb\n0.500000 0.036225 0.657139 Sb\n0.500000 0.839773 0.010579 Sb\n0.500000 0.527923 0.161938 Sb\n0.500000 0.335020 0.526731 Sb\n0.500000 0.244000 0.711954 O\n0.500000 0.756000 0.288046 O\n0.000000 0.327609 0.504913 O\n0.000000 0.534646 0.180452 O\n0.000000 0.989971 0.327813 O\n0.000000 0.175961 0.970251 O\n0.000000 0.672391 0.495087 O\n0.000000 0.465354 0.819548 O\n0.000000 0.010029 0.672187 O\n0.000000 0.824039 0.029749 O\n0.500000 0.980837 0.863537 O\n0.500000 0.873329 0.530664 O\n0.500000 0.629609 0.969541 O\n0.500000 0.522483 0.629571 O\n0.500000 0.477517 0.370429 O\n0.500000 0.126671 0.469336 O\n0.500000 0.370391 0.030459 O\n0.500000 0.019163 0.136463 O\n",
"nsites": 26,
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"density": 5.418902699941139,
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"volume": 386.7416204714974,
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"formula_full": "Sb8 O18",
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"formula_anonymous": "A4B9",
"energy": -162.76473728000002,
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"updated_at": "2021-11-28T01:36:54.354000Z",
"spacegroup": 10
},
{
"id": "mp-1041269",
"created_at": "2022-09-04T14:42:17.351904Z",
"structure_string": "Ba4 Mg4 Sb4 F28\n1.0\n10.724732 0.000000 0.000000\n0.000000 5.824036 0.000000\n0.000000 0.910515 9.931216\nBa Mg Sb F\n4 4 4 28\ndirect\n0.339581 0.736189 0.476390 Ba\n0.839581 0.263811 0.023610 Ba\n0.660419 0.263811 0.523610 Ba\n0.160419 0.736189 0.976390 Ba\n0.366260 0.301938 0.802749 Mg\n0.866260 0.698062 0.697251 Mg\n0.133740 0.301938 0.302749 Mg\n0.633740 0.698062 0.197251 Mg\n0.588543 0.794494 0.844465 Sb\n0.411457 0.205506 0.155535 Sb\n0.911457 0.794494 0.344465 Sb\n0.088543 0.205506 0.655535 Sb\n0.476246 0.867365 0.136966 F\n0.116124 0.578649 0.402395 F\n0.710754 0.525598 0.769525 F\n0.289246 0.474402 0.230475 F\n0.467109 0.111530 0.355631 F\n0.791800 0.850169 0.524231 F\n0.751664 0.966106 0.770717 F\n0.967109 0.888470 0.144369 F\n0.383876 0.578649 0.902395 F\n0.210754 0.474402 0.730475 F\n0.023754 0.867365 0.636966 F\n0.523754 0.132635 0.863034 F\n0.251664 0.033894 0.729283 F\n0.950110 0.595493 0.865466 F\n0.532891 0.888470 0.644369 F\n0.032891 0.111530 0.855631 F\n0.248336 0.033894 0.229283 F\n0.976246 0.132635 0.363034 F\n0.450110 0.404507 0.634534 F\n0.883876 0.421351 0.597605 F\n0.049890 0.404507 0.134534 F\n0.748336 0.966106 0.270717 F\n0.549890 0.595493 0.365466 F\n0.291800 0.149831 0.975769 F\n0.208200 0.149831 0.475769 F\n0.708200 0.850169 0.024231 F\n0.616124 0.421351 0.097605 F\n0.789246 0.525598 0.269525 F\n",
"nsites": 40,
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"elements": [
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"Sb",
"F"
],
"chemical_system": "Ba-F-Mg-Sb",
"density": 4.458480591961879,
"density_atomic": 0.06448327171996385,
"volume": 620.3159196653495,
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"formula_full": "Ba4 Mg4 Sb4 F28",
"formula_reduced": "BaMgSbF7",
"formula_anonymous": "ABCD7",
"energy": -222.14070829,
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"updated_at": "2021-11-28T01:35:44.152000Z",
"spacegroup": 14
},
{
"id": "mp-1041261",
"created_at": "2022-09-04T14:39:28.181047Z",
"structure_string": "Bi6 P6 O26\n1.0\n7.057985 0.000000 0.000000\n0.000000 8.108122 0.000000\n0.000000 1.087639 11.443148\nBi P O\n6 6 26\ndirect\n0.250000 0.641503 0.210998 Bi\n0.750000 0.358497 0.789002 Bi\n0.250000 0.210022 0.450508 Bi\n0.500000 0.000000 0.000000 Bi\n0.750000 0.789978 0.549492 Bi\n0.000000 0.000000 0.000000 Bi\n0.250000 0.780263 0.488823 P\n0.750000 0.219737 0.511177 P\n0.250000 0.250299 0.771062 P\n0.750000 0.749701 0.228938 P\n0.750000 0.684393 0.878647 P\n0.250000 0.315607 0.121353 P\n0.750000 0.647015 0.744749 O\n0.572406 0.237040 0.433948 O\n0.250000 0.184822 0.651068 O\n0.566963 0.777768 0.904732 O\n0.750000 0.366315 0.593385 O\n0.750000 0.129948 0.911216 O\n0.250000 0.633685 0.406615 O\n0.066963 0.222232 0.095268 O\n0.250000 0.947264 0.407546 O\n0.750000 0.052736 0.592454 O\n0.073635 0.355049 0.794947 O\n0.250000 0.870052 0.088784 O\n0.573635 0.644951 0.205053 O\n0.750000 0.504911 0.941625 O\n0.750000 0.815178 0.348932 O\n0.433037 0.222232 0.095268 O\n0.927594 0.237040 0.433948 O\n0.427594 0.762960 0.566052 O\n0.426365 0.355049 0.794947 O\n0.250000 0.352985 0.255251 O\n0.750000 0.906687 0.130876 O\n0.250000 0.093313 0.869124 O\n0.926365 0.644951 0.205053 O\n0.933037 0.777768 0.904732 O\n0.072406 0.762960 0.566052 O\n0.250000 0.495089 0.058375 O\n",
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"elements": [
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"density": 4.70557324499062,
"density_atomic": 0.05802792965629434,
"volume": 654.8570701225786,
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"formula_full": "Bi6 P6 O26",
"formula_reduced": "Bi3P3O13",
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"energy": -266.77301953,
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"updated_at": "2021-11-28T01:34:32.915000Z",
"spacegroup": 11
},
{
"id": "mp-1041256",
"created_at": "2022-09-04T14:42:10.258681Z",
"structure_string": "Ni12 O24\n1.0\n2.805476 -4.859226 0.000000\n2.805476 4.859226 0.000000\n0.000000 0.000000 14.168917\nNi O\n12 24\ndirect\n0.834992 0.165008 0.832699 Ni\n0.834992 0.669985 0.832699 Ni\n0.501313 0.498687 0.494859 Ni\n0.330015 0.165008 0.832699 Ni\n0.501313 0.002625 0.494859 Ni\n0.333333 0.666667 0.332862 Ni\n0.333333 0.666667 0.709246 Ni\n0.167025 0.832975 0.170712 Ni\n0.997375 0.498687 0.494859 Ni\n0.167025 0.334051 0.170712 Ni\n0.665949 0.832975 0.170712 Ni\n0.666667 0.333333 0.048827 Ni\n0.147927 0.852073 0.904363 O\n0.000000 0.000000 0.763894 O\n0.147927 0.295855 0.904363 O\n0.704145 0.852073 0.904363 O\n0.813952 0.186048 0.568226 O\n0.977632 0.488816 0.763312 O\n0.666667 0.333333 0.427327 O\n0.511184 0.022368 0.763312 O\n0.666667 0.333333 0.902964 O\n0.813952 0.627903 0.568226 O\n0.372097 0.186048 0.568226 O\n0.511184 0.488816 0.763312 O\n0.481925 0.518075 0.246877 O\n0.631209 0.815604 0.418941 O\n0.184396 0.368791 0.418941 O\n0.333333 0.666667 0.102580 O\n0.333333 0.666667 0.564904 O\n0.481925 0.963850 0.246877 O\n0.036150 0.518075 0.246877 O\n0.184396 0.815604 0.418941 O\n0.306657 0.153329 0.098291 O\n0.846671 0.693343 0.098291 O\n0.000000 0.000000 0.238077 O\n0.846671 0.153329 0.098291 O\n",
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"formula_full": "Ni12 O24",
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},
{
"id": "mp-1041251",
"created_at": "2022-09-04T14:45:39.118498Z",
"structure_string": "Ca4 Sn4 P8 O28\n1.0\n9.734158 0.000000 0.000000\n0.000000 7.609595 0.000000\n0.000000 3.821409 8.805653\nCa Sn P O\n4 4 8 28\ndirect\n0.948003 0.288544 0.821911 Ca\n0.448003 0.711456 0.678089 Ca\n0.551997 0.288544 0.321911 Ca\n0.051997 0.711456 0.178089 Ca\n0.081504 0.765622 0.608450 Sn\n0.918496 0.234378 0.391550 Sn\n0.581504 0.234378 0.891550 Sn\n0.418496 0.765622 0.108450 Sn\n0.739168 0.930525 0.255227 P\n0.223078 0.468645 0.973318 P\n0.760832 0.930525 0.755227 P\n0.276922 0.468645 0.473318 P\n0.239168 0.069475 0.244773 P\n0.723078 0.531355 0.526682 P\n0.776922 0.531355 0.026682 P\n0.260832 0.069475 0.744773 P\n0.191155 0.254157 0.096273 O\n0.622191 0.893321 0.700387 O\n0.877809 0.893321 0.200387 O\n0.364866 0.478714 0.902358 O\n0.808845 0.745843 0.903727 O\n0.120290 0.032394 0.357856 O\n0.635134 0.521286 0.097642 O\n0.103413 0.499824 0.860554 O\n0.285018 0.604436 0.557048 O\n0.879710 0.967606 0.642144 O\n0.379710 0.032394 0.857856 O\n0.756942 0.095261 0.813208 O\n0.256942 0.904739 0.686792 O\n0.308845 0.254157 0.596273 O\n0.620290 0.967606 0.142144 O\n0.122191 0.106679 0.799613 O\n0.243058 0.904739 0.186792 O\n0.896587 0.500176 0.139446 O\n0.214982 0.604436 0.057048 O\n0.785018 0.395564 0.942952 O\n0.864866 0.521286 0.597642 O\n0.396587 0.499824 0.360554 O\n0.603413 0.500176 0.639446 O\n0.377809 0.106679 0.299613 O\n0.743058 0.095261 0.313208 O\n0.135134 0.478714 0.402358 O\n0.714982 0.395564 0.442952 O\n0.691155 0.745843 0.403727 O\n",
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{
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{
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{
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"structure_string": "Ca2 Ag6 P6 O26\n1.0\n6.632686 0.000000 0.000000\n0.000000 7.547954 0.000000\n0.000000 1.730254 10.666228\nCa Ag P O\n2 6 6 26\ndirect\n0.750000 0.335263 0.189846 Ca\n0.250000 0.664737 0.810154 Ca\n0.250000 0.716431 0.248155 Ag\n0.750000 0.283569 0.751845 Ag\n0.250000 0.258139 0.417588 Ag\n0.500000 0.000000 0.000000 Ag\n0.750000 0.741861 0.582412 Ag\n0.000000 0.000000 0.000000 Ag\n0.250000 0.761976 0.508317 P\n0.750000 0.238024 0.491683 P\n0.250000 0.223577 0.731505 P\n0.750000 0.776423 0.268495 P\n0.750000 0.682618 0.897203 P\n0.250000 0.317382 0.102797 P\n0.750000 0.605039 0.770857 O\n0.572291 0.254902 0.395701 O\n0.250000 0.149934 0.604910 O\n0.555122 0.801077 0.888276 O\n0.750000 0.402261 0.565127 O\n0.750000 0.147455 0.932034 O\n0.250000 0.597739 0.434873 O\n0.055122 0.198923 0.111724 O\n0.250000 0.924835 0.404080 O\n0.750000 0.075165 0.595920 O\n0.070563 0.348730 0.751410 O\n0.250000 0.852545 0.067966 O\n0.570563 0.651270 0.248590 O\n0.750000 0.533160 0.006818 O\n0.750000 0.850066 0.395090 O\n0.444878 0.198923 0.111724 O\n0.927709 0.254902 0.395701 O\n0.427709 0.745098 0.604299 O\n0.429437 0.348730 0.751410 O\n0.250000 0.394961 0.229143 O\n0.750000 0.953393 0.176122 O\n0.250000 0.046607 0.823878 O\n0.929437 0.651270 0.248590 O\n0.944878 0.801077 0.888276 O\n0.072291 0.745098 0.604299 O\n0.250000 0.466840 0.993182 O\n",
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{
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"structure_string": "Ca2 Ho2 Mo4 O12\n1.0\n5.791502 0.000000 0.000000\n0.000000 5.479169 0.000000\n0.000000 5.398596 8.021615\nCa Ho Mo O\n2 2 4 12\ndirect\n0.695539 0.263495 0.249237 Ca\n0.304461 0.263495 0.749237 Ca\n0.184764 0.725719 0.251023 Ho\n0.815236 0.725719 0.751023 Ho\n0.748075 0.999493 0.999976 Mo\n0.747208 0.498978 0.499525 Mo\n0.251925 0.999493 0.499976 Mo\n0.252792 0.498978 0.999525 Mo\n0.698431 0.120094 0.745136 O\n0.434548 0.744013 0.064869 O\n0.440419 0.387999 0.437666 O\n0.960116 0.627150 0.065910 O\n0.949358 0.269879 0.436498 O\n0.187666 0.859916 0.754057 O\n0.301569 0.120094 0.245136 O\n0.565452 0.744013 0.564869 O\n0.559581 0.387999 0.937666 O\n0.050642 0.269879 0.936498 O\n0.039884 0.627150 0.565910 O\n0.812334 0.859916 0.254057 O\n",
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{
"id": "mp-1041240",
"created_at": "2022-09-04T14:48:06.244911Z",
"structure_string": "Sb6 P6 O26\n1.0\n6.719355 0.000000 0.000000\n0.000000 7.825800 0.000000\n0.000000 0.638882 11.389900\nSb P O\n6 6 26\ndirect\n0.250000 0.651039 0.201070 Sb\n0.750000 0.348961 0.798930 Sb\n0.250000 0.250844 0.469005 Sb\n0.500000 0.000000 0.000000 Sb\n0.750000 0.749156 0.530995 Sb\n0.000000 0.000000 0.000000 Sb\n0.250000 0.819704 0.472191 P\n0.750000 0.180296 0.527809 P\n0.250000 0.245153 0.771385 P\n0.750000 0.754847 0.228615 P\n0.750000 0.668369 0.881467 P\n0.250000 0.331631 0.118533 P\n0.750000 0.605047 0.749115 O\n0.566317 0.219874 0.452859 O\n0.250000 0.169135 0.649697 O\n0.558242 0.765295 0.905445 O\n0.750000 0.311066 0.629834 O\n0.750000 0.127872 0.887110 O\n0.250000 0.688934 0.370166 O\n0.058242 0.234705 0.094555 O\n0.250000 0.004754 0.412620 O\n0.750000 0.995246 0.587380 O\n0.061779 0.356688 0.791005 O\n0.250000 0.872128 0.112890 O\n0.561779 0.643312 0.208995 O\n0.750000 0.481696 0.945634 O\n0.750000 0.830865 0.350303 O\n0.441758 0.234705 0.094555 O\n0.933683 0.219874 0.452859 O\n0.433683 0.780126 0.547141 O\n0.438221 0.356688 0.791005 O\n0.250000 0.394953 0.250885 O\n0.750000 0.909758 0.133747 O\n0.250000 0.090242 0.866253 O\n0.938221 0.643312 0.208995 O\n0.941758 0.765295 0.905445 O\n0.066317 0.780126 0.547141 O\n0.250000 0.518304 0.054366 O\n",
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]
}