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{
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{
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{
"id": "mp-1203431",
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"structure_string": "Dy10 B4 O12 F18\n1.0\n0.000000 6.138079 0.000000\n-0.000797 0.000000 8.298116\n10.134210 -3.069040 -1.803162\nDy B O F\n10 4 12 18\ndirect\n0.187383 0.681231 0.611761 Dy\n0.575622 0.818769 0.388239 Dy\n0.812617 0.318769 0.388239 Dy\n0.424378 0.181231 0.611761 Dy\n0.000811 0.095639 0.780413 Dy\n0.220397 0.404361 0.219587 Dy\n0.999189 0.904361 0.219587 Dy\n0.779603 0.595639 0.780413 Dy\n0.391198 0.750000 0.000000 Dy\n0.608802 0.250000 0.000000 Dy\n0.484770 0.938424 0.777110 B\n0.707660 0.561576 0.222890 B\n0.515230 0.061576 0.222890 B\n0.292340 0.438424 0.777110 B\n0.647198 0.065321 0.817457 O\n0.829740 0.434679 0.182543 O\n0.352802 0.934679 0.182543 O\n0.170260 0.565321 0.817457 O\n0.282348 0.961791 0.682651 O\n0.599697 0.538209 0.317349 O\n0.717652 0.038209 0.317349 O\n0.400303 0.461791 0.682651 O\n0.303132 0.285446 0.813941 O\n0.489191 0.214554 0.186059 O\n0.696868 0.714554 0.186059 O\n0.510809 0.785446 0.813941 O\n0.866841 0.520456 0.578609 F\n0.288231 0.979544 0.421391 F\n0.133159 0.479544 0.421391 F\n0.711769 0.020456 0.578609 F\n0.946518 0.815469 0.736666 F\n0.209852 0.684531 0.263334 F\n0.053482 0.184531 0.263334 F\n0.790148 0.315469 0.736666 F\n0.016097 0.750000 0.000000 F\n0.983903 0.250000 0.000000 F\n0.500447 0.712461 0.551761 F\n0.948686 0.787539 0.448239 F\n0.499553 0.287539 0.448239 F\n0.051314 0.212461 0.551761 F\n0.288023 0.017391 0.936771 F\n0.351252 0.482609 0.063229 F\n0.711977 0.982609 0.063229 F\n0.648748 0.517391 0.936771 F\n",
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"volume": 516.1720125470032,
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"formula_full": "Dy10 B4 O12 F18",
"formula_reduced": "Dy5B2(O2F3)3",
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"spacegroup": 15
},
{
"id": "mp-9125",
"created_at": "2022-09-04T14:48:11.723022Z",
"structure_string": "Ca1 Sb2 O6\n1.0\n2.658179 -4.604101 0.000000\n2.658179 4.604101 0.000000\n0.000000 0.000000 5.112904\nCa Sb O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.500000 Sb\n0.666667 0.333333 0.500000 Sb\n0.368221 0.368221 0.717207 O\n0.631779 0.000000 0.717207 O\n0.000000 0.631779 0.717207 O\n0.368221 0.000000 0.282793 O\n0.000000 0.368221 0.282793 O\n0.631779 0.631779 0.282793 O\n",
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"volume": 125.1488026818782,
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"formula_full": "Ca1 Sb2 O6",
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"formula_anonymous": "AB2C6",
"energy": -61.28988978,
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"updated_at": "2021-11-28T01:38:30.591000Z",
"spacegroup": 162
},
{
"id": "mp-1220252",
"created_at": "2022-09-04T14:48:11.723924Z",
"structure_string": "Nd3 Ti4 O12\n1.0\n3.867444 -3.942129 0.000000\n3.867444 3.942129 0.000000\n0.000000 0.000000 7.752567\nNd Ti O\n3 4 12\ndirect\n0.258317 0.741683 0.000000 Nd\n0.750027 0.249973 0.000000 Nd\n0.253803 0.746197 0.500000 Nd\n0.251469 0.248558 0.742993 Ti\n0.751442 0.748531 0.742993 Ti\n0.751442 0.748531 0.257007 Ti\n0.251469 0.248558 0.257007 Ti\n0.490236 0.991481 0.764892 O\n0.008519 0.509764 0.235108 O\n0.490236 0.991481 0.235108 O\n0.008519 0.509764 0.764892 O\n0.483347 0.516653 0.709998 O\n0.483347 0.516653 0.290002 O\n0.213970 0.192919 0.500000 O\n0.807081 0.786030 0.500000 O\n0.998503 0.001497 0.809904 O\n0.998503 0.001497 0.190096 O\n0.309335 0.300565 0.000000 O\n0.699435 0.690665 0.000000 O\n",
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"elements": [
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"density": 5.733347623338055,
"density_atomic": 0.08037541186503085,
"volume": 236.39070157308123,
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"formula_full": "Nd3 Ti4 O12",
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"formula_anonymous": "A3B4C12",
"energy": -174.30607455,
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"updated_at": "2021-11-28T01:38:27.778000Z",
"spacegroup": 38
},
{
"id": "mp-1213842",
"created_at": "2022-09-04T14:48:11.773117Z",
"structure_string": "Cr6 Pb10 Cl2 O24\n1.0\n5.207615 -9.019854 0.000000\n5.207615 9.019854 0.000000\n0.000000 0.000000 7.379977\nCr Pb Cl O\n6 10 2 24\ndirect\n0.972827 0.382475 0.750000 Cr\n0.027173 0.617525 0.250000 Cr\n0.409648 0.027173 0.750000 Cr\n0.590352 0.972827 0.250000 Cr\n0.617525 0.590352 0.750000 Cr\n0.382475 0.409648 0.250000 Cr\n0.666667 0.333333 0.007062 Pb\n0.333333 0.666667 0.992938 Pb\n0.333333 0.666667 0.507062 Pb\n0.666667 0.333333 0.492938 Pb\n0.757163 0.014003 0.750000 Pb\n0.242837 0.985997 0.250000 Pb\n0.256840 0.242837 0.750000 Pb\n0.743160 0.757163 0.250000 Pb\n0.985997 0.743160 0.750000 Pb\n0.014003 0.256840 0.250000 Pb\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.510506 0.674839 0.750000 O\n0.489494 0.325161 0.250000 O\n0.164333 0.489494 0.750000 O\n0.835667 0.510506 0.250000 O\n0.325161 0.835667 0.750000 O\n0.674839 0.164333 0.250000 O\n0.909233 0.268340 0.936668 O\n0.090767 0.731660 0.063332 O\n0.359107 0.090767 0.936668 O\n0.090767 0.731660 0.436668 O\n0.640893 0.909233 0.063332 O\n0.909233 0.268340 0.563332 O\n0.731660 0.640893 0.936668 O\n0.640893 0.909233 0.436668 O\n0.268340 0.359107 0.063332 O\n0.359107 0.090767 0.563332 O\n0.268340 0.359107 0.436668 O\n0.731660 0.640893 0.563332 O\n0.875168 0.478978 0.750000 O\n0.124832 0.521022 0.250000 O\n0.603809 0.124832 0.750000 O\n0.396191 0.875168 0.250000 O\n0.521022 0.396191 0.750000 O\n0.478978 0.603809 0.250000 O\n",
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"formula_full": "Cr6 Pb10 Cl2 O24",
"formula_reduced": "Cr3Pb5ClO12",
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"energy": -289.1915324,
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{
"id": "mp-1234013",
"created_at": "2022-09-04T14:48:10.015339Z",
"structure_string": "Mg1 Fe4 P4 O16\n1.0\n8.593805 -0.188042 0.362369\n-0.222430 9.499284 -0.048730\n-1.733315 0.013271 4.990055\nMg Fe P O\n1 4 4 16\ndirect\n0.009123 0.892068 0.645440 Mg\n0.204129 0.457838 0.427938 Fe\n0.343179 0.977440 0.048207 Fe\n0.706162 0.017752 0.979167 Fe\n0.802825 0.520799 0.538353 Fe\n0.171841 0.650675 0.865937 P\n0.296983 0.125891 0.588693 P\n0.703554 0.838284 0.414019 P\n0.803173 0.359027 0.122029 P\n0.992055 0.661663 0.679582 O\n0.161614 0.064716 0.710766 O\n0.205268 0.815901 0.929940 O\n0.270642 0.056841 0.314766 O\n0.286675 0.603681 0.716063 O\n0.178817 0.572448 0.115602 O\n0.308008 0.283681 0.577916 O\n0.452686 0.066655 0.795434 O\n0.557457 0.917196 0.233452 O\n0.660097 0.682358 0.437310 O\n0.795981 0.429882 0.854948 O\n0.664951 0.404916 0.235195 O\n0.774105 0.911510 0.691430 O\n0.812091 0.199694 0.094873 O\n0.842926 0.869153 0.281681 O\n0.953991 0.419928 0.351258 O\n",
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"formula_full": "Mg1 Fe4 P4 O16",
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{
"id": "mp-1206499",
"created_at": "2022-09-04T14:48:10.017579Z",
"structure_string": "Dy2 Cl2 O1\n1.0\n4.111507 0.000000 0.000000\n0.000000 4.111507 0.000000\n0.000000 0.000000 13.006566\nDy Cl O\n2 2 1\ndirect\n0.500000 0.500000 0.158626 Dy\n0.500000 0.500000 0.841374 Dy\n0.500000 0.500000 0.651837 Cl\n0.500000 0.500000 0.348163 Cl\n0.500000 0.500000 0.000000 O\n",
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],
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"density": 3.1108700225605377,
"density_atomic": 0.02274077636321111,
"volume": 219.8693624237363,
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"formula_full": "Dy2 Cl2 O1",
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"energy": -26.488626010000004,
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"updated_at": "2021-11-28T01:38:25.897000Z",
"spacegroup": 123
},
{
"id": "mp-800838",
"created_at": "2022-09-04T14:48:10.020875Z",
"structure_string": "Mn2 Al2 P4 H30 O30\n1.0\n9.711474 0.000000 0.000000\n-1.600761 10.066206 0.000000\n-1.160236 -2.558561 6.423224\nMn Al P H O\n2 2 4 30 30\ndirect\n0.949689 0.676967 0.301648 Mn\n0.050311 0.323033 0.698352 Mn\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.646864 0.258152 0.297509 P\n0.253604 0.096097 0.298182 P\n0.746396 0.903903 0.701818 P\n0.353136 0.741848 0.702491 P\n0.945642 0.666820 0.012597 H\n0.780661 0.537775 0.003031 H\n0.995073 0.175038 0.149182 H\n0.468411 0.685757 0.069234 H\n0.857729 0.227118 0.144837 H\n0.448812 0.482881 0.130520 H\n0.460955 0.087385 0.122977 H\n0.196082 0.020318 0.057207 H\n0.690935 0.721361 0.260454 H\n0.219056 0.710964 0.307982 H\n0.442026 0.681182 0.317296 H\n0.753719 0.791260 0.420163 H\n0.918847 0.264981 0.405653 H\n0.162130 0.514421 0.372001 H\n0.971150 0.851898 0.599098 H\n0.028850 0.148102 0.400902 H\n0.837870 0.485579 0.627999 H\n0.081153 0.735019 0.594347 H\n0.246281 0.208740 0.579837 H\n0.557974 0.318818 0.682704 H\n0.780944 0.289036 0.692018 H\n0.309065 0.278639 0.739546 H\n0.803918 0.979682 0.942793 H\n0.539045 0.912615 0.877023 H\n0.551188 0.517119 0.869480 H\n0.142271 0.772882 0.855163 H\n0.531589 0.314243 0.930766 H\n0.004927 0.824962 0.850818 H\n0.219339 0.462225 0.996969 H\n0.054358 0.333180 0.987403 H\n0.877021 0.602048 0.067467 O\n0.910030 0.167572 0.082274 O\n0.402300 0.577184 0.103256 O\n0.565369 0.135461 0.132863 O\n0.272372 0.125928 0.139969 O\n0.781844 0.802541 0.328383 O\n0.804136 0.356895 0.288282 O\n0.093206 0.985852 0.289750 O\n0.342178 0.965317 0.340739 O\n0.134198 0.582037 0.298112 O\n0.576363 0.415488 0.338383 O\n0.480130 0.720707 0.420874 O\n0.633308 0.101618 0.391284 O\n0.006695 0.257543 0.460781 O\n0.309804 0.314013 0.397484 O\n0.690196 0.685987 0.602516 O\n0.993305 0.742457 0.539219 O\n0.366692 0.898382 0.608716 O\n0.519870 0.279293 0.579126 O\n0.423637 0.584512 0.661617 O\n0.865802 0.417963 0.701888 O\n0.657822 0.034683 0.659261 O\n0.906794 0.014148 0.710250 O\n0.195864 0.643105 0.711718 O\n0.218156 0.197459 0.671617 O\n0.727628 0.874072 0.860031 O\n0.434631 0.864539 0.867137 O\n0.597700 0.422816 0.896744 O\n0.089970 0.832428 0.917726 O\n0.122979 0.397952 0.932533 O\n",
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"elements": [
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"formula_full": "Mn2 Al2 P4 H30 O30",
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{
"id": "mp-1175778",
"created_at": "2022-09-04T14:48:10.022318Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.795434 0.000000 0.000000\n1.433028 6.422920 0.000000\n1.325083 0.237735 7.624321\nLi Mn Co O\n9 2 5 16\ndirect\n0.812614 0.617855 0.126344 Li\n0.938216 0.870829 0.382618 Li\n0.687582 0.379967 0.870485 Li\n0.557417 0.134177 0.619909 Li\n0.434887 0.871374 0.381736 Li\n0.317101 0.617321 0.130632 Li\n0.189941 0.381955 0.862148 Li\n0.064386 0.131188 0.625317 Li\n0.253956 0.497664 0.498916 Li\n0.996717 0.000194 0.001816 Mn\n0.127176 0.256246 0.255934 Mn\n0.375091 0.737155 0.743150 Co\n0.499170 0.001360 0.995720 Co\n0.624110 0.250675 0.252109 Co\n0.746697 0.499797 0.500033 Co\n0.881273 0.742971 0.740118 Co\n0.719962 0.958234 0.172145 O\n0.851912 0.192910 0.418222 O\n0.592881 0.702938 0.925085 O\n0.473978 0.445059 0.688847 O\n0.350101 0.189199 0.414039 O\n0.205779 0.955891 0.178422 O\n0.085565 0.710506 0.937486 O\n0.955189 0.446702 0.681793 O\n0.906699 0.290196 0.077724 O\n0.036436 0.538714 0.309531 O\n0.788258 0.055432 0.828740 O\n0.653709 0.806661 0.564588 O\n0.551533 0.537834 0.316562 O\n0.400263 0.303693 0.084297 O\n0.268759 0.060194 0.835161 O\n0.152644 0.815107 0.580376 O\n",
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.230275236030858,
"density_atomic": 0.11275357704554038,
"volume": 283.8047433925349,
"volume_molar": 5.340975353329765,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.718000Z",
"spacegroup": 1
},
{
"id": "mp-778675",
"created_at": "2022-09-04T14:48:10.023237Z",
"structure_string": "Ce2 W4 O16\n1.0\n4.148557 6.074245 0.000000\n-4.148557 6.074245 0.000000\n0.000000 4.238076 6.683575\nCe W O\n2 4 16\ndirect\n0.965094 0.034906 0.250000 Ce\n0.034906 0.965094 0.750000 Ce\n0.493506 0.938896 0.231708 W\n0.938896 0.493506 0.731708 W\n0.061104 0.506494 0.268292 W\n0.506494 0.061104 0.768292 W\n0.590486 0.673896 0.324719 O\n0.219595 0.978183 0.415066 O\n0.949447 0.360336 0.214027 O\n0.323972 0.987781 0.059307 O\n0.673896 0.590486 0.824719 O\n0.978183 0.219595 0.915066 O\n0.360336 0.949447 0.714027 O\n0.987781 0.323972 0.559307 O\n0.012219 0.676028 0.440693 O\n0.639664 0.050553 0.285973 O\n0.021817 0.780405 0.084934 O\n0.326104 0.409514 0.175281 O\n0.676028 0.012219 0.940693 O\n0.050553 0.639664 0.785973 O\n0.780405 0.021817 0.584934 O\n0.409514 0.326104 0.675281 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"W",
"O"
],
"chemical_system": "Ce-O-W",
"density": 6.268525800641214,
"density_atomic": 0.06531222705884972,
"volume": 336.84351293329587,
"volume_molar": 9.220541131714493,
"formula_full": "Ce2 W4 O16",
"formula_reduced": "Ce(WO4)2",
"formula_anonymous": "AB2C8",
"energy": -199.489041,
"energy_per_atom": -9.067683681818181,
"energy_above_hull": null,
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"energy_uncorrected": -170.745041,
"band_gap": 1.3613,
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"total_magnetization": 0.0001146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.720000Z",
"spacegroup": 15
},
{
"id": "mp-752564",
"created_at": "2022-09-04T14:48:10.026482Z",
"structure_string": "Li3 V4 O5 F7\n1.0\n5.773518 0.000000 0.000000\n-0.824239 5.805376 0.000000\n-0.878460 -1.235812 5.984547\nLi V O F\n3 4 5 7\ndirect\n0.592639 0.324954 0.141148 Li\n0.133765 0.589768 0.320959 Li\n0.663903 0.851526 0.376643 Li\n0.299443 0.145401 0.627143 V\n0.849087 0.394749 0.662635 V\n0.381259 0.691636 0.859026 V\n0.021836 0.993252 0.986115 V\n0.334993 0.057736 0.936212 O\n0.950373 0.101172 0.710774 O\n0.591189 0.424150 0.797952 O\n0.027499 0.683405 0.890926 O\n0.175174 0.436316 0.599145 O\n0.588899 0.179658 0.419602 F\n0.809622 0.597679 0.442925 F\n0.436336 0.830681 0.586279 F\n0.944043 0.286766 0.128505 F\n0.391517 0.579357 0.154364 F\n0.114094 0.960218 0.314726 F\n0.694328 0.871577 0.044922 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
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"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.622423838961845,
"density_atomic": 0.09472212697966777,
"volume": 200.5867119525132,
"volume_molar": 6.357691652440048,
"formula_full": "Li3 V4 O5 F7",
"formula_reduced": "Li3V4O5F7",
"formula_anonymous": "A3B4C5D7",
"energy": -134.18170653,
"energy_per_atom": -7.062195080526316,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -120.71270653,
"band_gap": 0.919,
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"updated_at": "2021-11-28T01:38:29.121000Z",
"spacegroup": 1
}
]
}