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{
"id": "mp-22161",
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"structure_string": "Ca4 Yb8 O16\n1.0\n3.435046 0.000000 0.000000\n0.000000 9.166502 0.000000\n0.000000 0.000000 11.883814\nCa Yb O\n4 8 16\ndirect\n0.750000 0.241073 0.159767 Ca\n0.250000 0.758927 0.840233 Ca\n0.750000 0.741073 0.340233 Ca\n0.250000 0.258927 0.659767 Ca\n0.250000 0.099629 0.896843 Yb\n0.750000 0.900371 0.103157 Yb\n0.250000 0.599629 0.603157 Yb\n0.750000 0.400371 0.396843 Yb\n0.750000 0.432130 0.888917 Yb\n0.250000 0.567870 0.111083 Yb\n0.750000 0.932130 0.611083 Yb\n0.250000 0.067870 0.388917 Yb\n0.250000 0.081705 0.089438 O\n0.750000 0.918295 0.910562 O\n0.250000 0.581705 0.410562 O\n0.750000 0.418295 0.589438 O\n0.250000 0.502607 0.781135 O\n0.750000 0.497393 0.218865 O\n0.250000 0.002607 0.718865 O\n0.750000 0.997393 0.281135 O\n0.250000 0.342748 0.011892 O\n0.750000 0.657252 0.988108 O\n0.250000 0.842748 0.488108 O\n0.750000 0.157252 0.511892 O\n0.750000 0.216108 0.802129 O\n0.250000 0.783892 0.197871 O\n0.750000 0.716108 0.697871 O\n0.250000 0.283892 0.302129 O\n",
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{
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"structure_string": "Li3 Fe1 O6\n1.0\n3.848803 -6.001585 0.000000\n3.848803 6.001585 0.000000\n0.000000 0.000000 34.257035\nLi Fe O\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.244676 O\n0.000000 0.000000 0.755324 O\n0.260945 0.032713 0.000000 O\n0.739055 0.967287 0.000000 O\n0.032713 0.260945 0.000000 O\n0.967287 0.739055 0.000000 O\n",
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"formula_full": "Li3 Fe1 O6",
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"formula_anonymous": "AB3C6",
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"spacegroup": 65
},
{
"id": "mp-1180439",
"created_at": "2022-09-04T14:40:17.096523Z",
"structure_string": "Mo2 H8 O10\n1.0\n4.284761 0.000000 0.000000\n1.049832 6.398375 0.000000\n0.054435 0.030053 8.097028\nMo H O\n2 8 10\ndirect\n0.943867 0.015614 0.292056 Mo\n0.051399 0.983133 0.792706 Mo\n0.357414 0.442895 0.944347 H\n0.655175 0.557558 0.445026 H\n0.422750 0.197396 0.302519 H\n0.569324 0.806989 0.824400 H\n0.629537 0.441631 0.071422 H\n0.165962 0.640848 0.168238 H\n0.378250 0.559866 0.571350 H\n0.833093 0.358585 0.664214 H\n0.011167 0.969258 0.008356 O\n0.978292 0.028080 0.507159 O\n0.445905 0.531223 0.022873 O\n0.561319 0.469234 0.521766 O\n0.475516 0.045687 0.282651 O\n0.520820 0.954835 0.789847 O\n0.930593 0.274635 0.223342 O\n0.055793 0.720732 0.263274 O\n0.072036 0.724121 0.723645 O\n0.943623 0.278221 0.759831 O\n",
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"elements": [
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"formula_full": "Mo2 H8 O10",
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{
"id": "mp-1208405",
"created_at": "2022-09-04T14:40:17.099265Z",
"structure_string": "Tb10 Si4 B16\n1.0\n7.257322 0.000000 0.000000\n0.000000 7.257322 0.000000\n0.000000 0.000000 8.141753\nTb Si B\n10 4 16\ndirect\n0.680424 0.180424 0.224269 Tb\n0.319576 0.819576 0.775731 Tb\n0.319576 0.819576 0.224269 Tb\n0.819576 0.680424 0.224269 Tb\n0.819576 0.680424 0.775731 Tb\n0.680424 0.180424 0.775731 Tb\n0.180424 0.319576 0.775731 Tb\n0.180424 0.319576 0.224269 Tb\n0.000000 0.000000 0.500000 Tb\n0.500000 0.500000 0.500000 Tb\n0.114401 0.614401 0.500000 Si\n0.885599 0.385599 0.500000 Si\n0.385599 0.114401 0.500000 Si\n0.614401 0.885599 0.500000 Si\n0.172473 0.039131 0.000000 B\n0.827527 0.960869 0.000000 B\n0.960869 0.172473 0.000000 B\n0.327527 0.539131 0.000000 B\n0.039131 0.827527 0.000000 B\n0.672473 0.460869 0.000000 B\n0.539131 0.672473 0.000000 B\n0.460869 0.327527 0.000000 B\n0.090053 0.590053 0.000000 B\n0.909947 0.409947 0.000000 B\n0.409947 0.090053 0.000000 B\n0.590053 0.909947 0.000000 B\n0.000000 0.000000 0.161274 B\n0.000000 0.000000 0.838726 B\n0.500000 0.500000 0.838726 B\n0.500000 0.500000 0.161274 B\n",
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"volume": 428.8157303298461,
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"formula_full": "Tb10 Si4 B16",
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"spacegroup": 127
},
{
"id": "mp-1042277",
"created_at": "2022-09-04T14:40:17.101811Z",
"structure_string": "Mg2 Ag4 O8\n1.0\n3.168516 -0.534790 0.714962\n0.187137 8.037230 0.793629\n0.084487 0.435562 7.698455\nMg Ag O\n2 4 8\ndirect\n0.300663 0.181919 0.206578 Mg\n0.701543 0.796150 0.826506 Mg\n0.666065 0.164609 0.559642 Ag\n0.071835 0.520988 0.201802 Ag\n0.930515 0.457121 0.831242 Ag\n0.336419 0.813539 0.473442 Ag\n0.843431 0.639740 0.631884 O\n0.577955 0.256523 0.786090 O\n0.424445 0.721598 0.246956 O\n0.158934 0.338376 0.401162 O\n0.304279 0.933545 0.700643 O\n0.890936 0.314724 0.085161 O\n0.698018 0.044561 0.332388 O\n0.111272 0.663405 0.947946 O\n",
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"elements": [
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],
"chemical_system": "Ag-Mg-O",
"density": 5.171200665867437,
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"volume": 195.26166934591723,
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"formula_full": "Mg2 Ag4 O8",
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"energy": -68.27531911999999,
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{
"id": "mp-1094672",
"created_at": "2022-09-04T14:40:17.104117Z",
"structure_string": "Mg3 Ga3\n1.0\n1.592470 -7.559466 0.000000\n1.592470 7.559466 0.000000\n0.000000 0.000000 5.024098\nMg Ga\n3 3\ndirect\n0.989612 0.010388 0.000000 Mg\n0.675701 0.324299 0.000000 Mg\n0.110865 0.889135 0.500000 Mg\n0.331041 0.668959 0.000000 Ga\n0.441925 0.558075 0.500000 Ga\n0.784189 0.215811 0.500000 Ga\n",
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{
"id": "mp-1041397",
"created_at": "2022-09-04T14:40:17.110552Z",
"structure_string": "Ca2 Co8 O18\n1.0\n8.268766 0.000000 0.000000\n0.000000 8.268766 0.000000\n0.000000 0.000000 5.195152\nCa Co O\n2 8 18\ndirect\n0.000000 0.500000 0.862239 Ca\n0.500000 0.000000 0.137761 Ca\n0.714386 0.411616 0.391752 Co\n0.411616 0.285614 0.608248 Co\n0.911616 0.785614 0.391752 Co\n0.214386 0.911616 0.608248 Co\n0.285614 0.588384 0.391752 Co\n0.088384 0.214386 0.391752 Co\n0.785614 0.088384 0.608248 Co\n0.588384 0.714386 0.608248 Co\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.572287 0.756084 0.917608 O\n0.743916 0.072287 0.917608 O\n0.256084 0.927713 0.917608 O\n0.427713 0.243916 0.917608 O\n0.927713 0.743916 0.082392 O\n0.756084 0.427713 0.082392 O\n0.243916 0.572287 0.082392 O\n0.072287 0.256084 0.082392 O\n0.210229 0.394486 0.552056 O\n0.105514 0.710229 0.552056 O\n0.894486 0.289771 0.552056 O\n0.789771 0.605514 0.552056 O\n0.710229 0.894486 0.447944 O\n0.394486 0.789771 0.447944 O\n0.605514 0.210229 0.447944 O\n0.289771 0.105514 0.447944 O\n",
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{
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{
"id": "mp-1095942",
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{
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{
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"structure_string": "K3 Na5 V3 Mo5 O24\n1.0\n7.849968 0.000000 0.000000\n0.003036 7.855887 0.000000\n0.011297 0.016828 7.894671\nK Na V Mo O\n3 5 3 5 24\ndirect\n0.745713 0.745072 0.260824 K\n0.254340 0.745386 0.740009 K\n0.254642 0.745050 0.261184 K\n0.741991 0.741962 0.730142 Na\n0.742029 0.257684 0.730079 Na\n0.741979 0.257414 0.270263 Na\n0.258107 0.257577 0.729729 Na\n0.258073 0.257532 0.270460 Na\n0.999626 0.495352 0.501794 V\n0.501407 0.000320 0.501518 V\n0.501854 0.492217 0.501177 V\n0.999418 0.001845 0.000670 Mo\n0.999100 0.497505 0.999313 Mo\n0.999011 0.002557 0.502520 Mo\n0.500864 0.003525 0.999175 Mo\n0.500652 0.498834 0.998982 Mo\n0.748465 0.002691 0.998764 O\n0.749479 0.496261 0.998551 O\n0.756239 0.007298 0.502682 O\n0.760426 0.495182 0.503995 O\n0.252182 0.003652 0.998578 O\n0.251005 0.495404 0.998249 O\n0.242546 0.007898 0.500669 O\n0.238147 0.492026 0.500980 O\n0.998270 0.004104 0.755936 O\n0.997877 0.495208 0.758345 O\n0.999017 0.004813 0.244249 O\n0.998996 0.492618 0.240689 O\n0.502974 0.004831 0.758409 O\n0.503403 0.494431 0.758767 O\n0.500739 0.005794 0.240694 O\n0.500826 0.491139 0.240046 O\n0.998227 0.747100 0.998431 O\n0.999358 0.250983 0.998288 O\n0.996801 0.759079 0.503800 O\n0.997966 0.245013 0.500790 O\n0.502124 0.748219 0.998148 O\n0.501053 0.250095 0.997790 O\n0.504194 0.765131 0.504570 O\n0.500880 0.241197 0.500742 O\n",
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"elements": [
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],
"chemical_system": "K-Mo-Na-O-V",
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"formula_full": "K3 Na5 V3 Mo5 O24",
"formula_reduced": "K3Na5V3Mo5O24",
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"formation_energy": null,
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"band_gap": 0.0,
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"total_magnetization": 2.1834695,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.678000Z",
"spacegroup": 1
},
{
"id": "mp-505789",
"created_at": "2022-09-04T14:40:17.136145Z",
"structure_string": "Ce4 Ni14 P8\n1.0\n3.759059 0.000000 0.000000\n0.000000 9.149726 0.000000\n0.000000 0.000000 10.352752\nCe Ni P\n4 14 8\ndirect\n0.000000 0.061131 0.000201 Ce\n0.500000 0.938869 0.500201 Ce\n0.000000 0.441002 0.778757 Ce\n0.500000 0.558998 0.278757 Ce\n0.000000 0.079997 0.308866 Ni\n0.500000 0.920003 0.808866 Ni\n0.000000 0.192806 0.567236 Ni\n0.500000 0.807194 0.067236 Ni\n0.000000 0.400476 0.078353 Ni\n0.500000 0.599524 0.578353 Ni\n0.000000 0.440714 0.475547 Ni\n0.500000 0.559286 0.975547 Ni\n0.000000 0.755401 0.899503 Ni\n0.500000 0.244599 0.399503 Ni\n0.000000 0.777458 0.667406 Ni\n0.500000 0.222542 0.167406 Ni\n0.000000 0.814709 0.264332 Ni\n0.500000 0.185291 0.764332 Ni\n0.000000 0.025875 0.718402 P\n0.500000 0.974125 0.218402 P\n0.000000 0.316767 0.283397 P\n0.500000 0.683233 0.783397 P\n0.000000 0.655385 0.088082 P\n0.500000 0.344615 0.588082 P\n0.000000 0.689078 0.465225 P\n0.500000 0.310922 0.965225 P\n",
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"nelements": 3,
"elements": [
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"Ni",
"P"
],
"chemical_system": "Ce-Ni-P",
"density": 7.601222662607062,
"density_atomic": 0.07301806273806206,
"volume": 356.0762779104382,
"volume_molar": 8.247467180282836,
"formula_full": "Ce4 Ni14 P8",
"formula_reduced": "Ce2Ni7P4",
"formula_anonymous": "A2B4C7",
"energy": -170.33497452,
"energy_per_atom": -6.551345173846154,
"energy_above_hull": null,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:35:01.568000Z",
"spacegroup": 31
}
]
}