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{
"id": "mp-22103",
"created_at": "2022-09-04T14:48:07.085347Z",
"structure_string": "Dy4 Mn4 O12\n1.0\n5.330322 0.000000 0.000000\n0.000000 5.867879 0.000000\n0.000000 0.000000 7.499174\nDy Mn O\n4 4 12\ndirect\n0.019164 0.917853 0.750000 Dy\n0.519164 0.582147 0.250000 Dy\n0.480836 0.417853 0.750000 Dy\n0.980836 0.082147 0.250000 Dy\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.701202 0.325213 0.443202 O\n0.201202 0.174787 0.556798 O\n0.798798 0.825213 0.056798 O\n0.298798 0.674787 0.943202 O\n0.298798 0.674787 0.556798 O\n0.798798 0.825213 0.443202 O\n0.201202 0.174787 0.943202 O\n0.701202 0.325213 0.056798 O\n0.119000 0.458114 0.250000 O\n0.619000 0.041886 0.750000 O\n0.381000 0.958114 0.250000 O\n0.881000 0.541886 0.750000 O\n",
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{
"id": "mp-1226192",
"created_at": "2022-09-04T14:48:06.591136Z",
"structure_string": "Cs2 Mn3 S4\n1.0\n2.995926 -7.016728 0.000000\n2.995926 7.016728 0.000000\n0.000000 0.000000 5.986506\nCs Mn S\n2 3 4\ndirect\n0.500000 0.000000 0.246517 Cs\n0.000000 0.500000 0.753483 Cs\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.166709 0.351773 0.260122 S\n0.648227 0.833291 0.739878 S\n0.833291 0.648227 0.260122 S\n0.351773 0.166709 0.739878 S\n",
"nsites": 9,
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"density": 3.687248773852085,
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"volume": 251.69184331875672,
"volume_molar": 16.841374540104653,
"formula_full": "Cs2 Mn3 S4",
"formula_reduced": "Cs2Mn3S4",
"formula_anonymous": "A2B3C4",
"energy": -54.701227200000005,
"energy_per_atom": -6.0779141333333335,
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"updated_at": "2021-11-28T01:38:27.439000Z",
"spacegroup": 21
},
{
"id": "mp-21521",
"created_at": "2022-09-04T14:47:57.662388Z",
"structure_string": "Cs4 Pb2 O6\n1.0\n3.950978 -5.803036 0.000000\n3.950978 5.803036 0.000000\n0.000000 0.000000 6.211602\nCs Pb O\n4 2 6\ndirect\n0.807853 0.482648 0.254048 Cs\n0.517352 0.192147 0.754049 Cs\n0.192147 0.517352 0.754049 Cs\n0.482648 0.807853 0.254049 Cs\n0.912160 0.912160 0.734803 Pb\n0.087840 0.087840 0.234803 Pb\n0.651856 0.651856 0.690379 O\n0.348144 0.348144 0.190379 O\n0.109068 0.861357 0.991861 O\n0.890932 0.138643 0.491861 O\n0.861357 0.109068 0.991861 O\n0.138643 0.890932 0.491861 O\n",
"nsites": 12,
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"elements": [
"Cs",
"Pb",
"O"
],
"chemical_system": "Cs-O-Pb",
"density": 6.074785002720899,
"density_atomic": 0.0421296404829899,
"volume": 284.8350914564551,
"volume_molar": 14.294308451152048,
"formula_full": "Cs4 Pb2 O6",
"formula_reduced": "Cs2PbO3",
"formula_anonymous": "AB2C3",
"energy": -59.18493748,
"energy_per_atom": -4.9320781233333335,
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"updated_at": "2021-11-28T01:38:16.956000Z",
"spacegroup": 36
},
{
"id": "mp-1197647",
"created_at": "2022-09-04T14:47:57.663863Z",
"structure_string": "Pr8 Mo8 Cl8 O32\n1.0\n5.907849 0.000000 0.000000\n0.000000 7.959060 0.000000\n0.000000 0.027763 19.328745\nPr Mo Cl O\n8 8 8 32\ndirect\n0.695540 0.373232 0.104552 Pr\n0.195540 0.126768 0.895448 Pr\n0.304460 0.626768 0.895448 Pr\n0.804460 0.873232 0.104552 Pr\n0.696629 0.377706 0.604448 Pr\n0.196629 0.122294 0.395552 Pr\n0.303371 0.622294 0.395552 Pr\n0.803371 0.877706 0.604448 Pr\n0.747930 0.408127 0.821716 Mo\n0.247930 0.091873 0.178284 Mo\n0.252070 0.591873 0.178284 Mo\n0.752070 0.908127 0.821716 Mo\n0.755818 0.342850 0.321928 Mo\n0.255818 0.157150 0.678072 Mo\n0.244182 0.657150 0.678072 Mo\n0.744182 0.842850 0.321928 Mo\n0.764603 0.125166 0.989769 Cl\n0.264603 0.374834 0.010231 Cl\n0.235397 0.874834 0.010231 Cl\n0.735397 0.625166 0.989769 Cl\n0.763180 0.127162 0.489642 Cl\n0.263180 0.372838 0.510358 Cl\n0.236820 0.872838 0.510358 Cl\n0.736820 0.627162 0.489642 Cl\n0.765056 0.376048 0.731306 O\n0.265056 0.123952 0.268694 O\n0.234944 0.623952 0.268694 O\n0.734944 0.876048 0.731306 O\n0.819518 0.130365 0.828735 O\n0.319518 0.369635 0.171265 O\n0.180482 0.869635 0.171265 O\n0.680482 0.630365 0.828735 O\n0.985799 0.157027 0.134950 O\n0.485799 0.342973 0.865050 O\n0.014201 0.842973 0.865050 O\n0.514201 0.657027 0.134950 O\n0.521093 0.095763 0.132279 O\n0.021093 0.404237 0.867721 O\n0.478907 0.904237 0.867721 O\n0.978907 0.595763 0.132279 O\n0.758459 0.378387 0.231528 O\n0.258459 0.121613 0.768472 O\n0.241541 0.621613 0.768472 O\n0.741541 0.878387 0.231528 O\n0.820628 0.120090 0.328546 O\n0.320628 0.379910 0.671454 O\n0.179372 0.879910 0.671454 O\n0.679372 0.620090 0.328546 O\n0.978406 0.154490 0.634791 O\n0.478406 0.345510 0.365209 O\n0.021594 0.845510 0.365209 O\n0.521594 0.654490 0.634791 O\n0.513707 0.093866 0.631884 O\n0.013707 0.406134 0.368116 O\n0.486293 0.906134 0.368116 O\n0.986293 0.593866 0.631884 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Pr",
"Mo",
"Cl",
"O"
],
"chemical_system": "Cl-Mo-O-Pr",
"density": 4.915513238119141,
"density_atomic": 0.06161595799704179,
"volume": 908.8554624548495,
"volume_molar": 9.773670581067856,
"formula_full": "Pr8 Mo8 Cl8 O32",
"formula_reduced": "PrMoClO4",
"formula_anonymous": "ABCD4",
"energy": -446.76931704,
"energy_per_atom": -7.978023518571428,
"energy_above_hull": null,
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"band_gap": 2.6854,
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"updated_at": "2021-11-28T01:38:19.987000Z",
"spacegroup": 14
},
{
"id": "mp-1213834",
"created_at": "2022-09-04T14:48:06.635977Z",
"structure_string": "Cs6 Sc4 Br18\n1.0\n3.968685 -6.873963 0.000000\n3.968685 6.873963 0.000000\n0.000000 0.000000 20.018659\nCs Sc Br\n6 4 18\ndirect\n0.333333 0.666667 0.072239 Cs\n0.666667 0.333333 0.927761 Cs\n0.666667 0.333333 0.572239 Cs\n0.333333 0.666667 0.427761 Cs\n0.000000 0.000000 0.250000 Cs\n0.000000 0.000000 0.750000 Cs\n0.333333 0.666667 0.658177 Sc\n0.666667 0.333333 0.341823 Sc\n0.666667 0.333333 0.158177 Sc\n0.333333 0.666667 0.841823 Sc\n0.173191 0.346382 0.592404 Br\n0.826809 0.653618 0.407596 Br\n0.653618 0.826809 0.592404 Br\n0.826809 0.653618 0.092404 Br\n0.346382 0.173191 0.407596 Br\n0.173191 0.346382 0.907596 Br\n0.173191 0.826809 0.592404 Br\n0.346382 0.173191 0.092404 Br\n0.826809 0.173191 0.407596 Br\n0.653618 0.826809 0.907596 Br\n0.826809 0.173191 0.092404 Br\n0.173191 0.826809 0.907596 Br\n0.514641 0.029282 0.250000 Br\n0.485359 0.970718 0.750000 Br\n0.970718 0.485359 0.250000 Br\n0.029282 0.514641 0.750000 Br\n0.514641 0.485359 0.250000 Br\n0.485359 0.514641 0.750000 Br\n",
"nsites": 28,
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"elements": [
"Cs",
"Sc",
"Br"
],
"chemical_system": "Br-Cs-Sc",
"density": 3.6723362595413787,
"density_atomic": 0.025635348980629916,
"volume": 1092.241811147444,
"volume_molar": 23.49154975245445,
"formula_full": "Cs6 Sc4 Br18",
"formula_reduced": "Cs3Sc2Br9",
"formula_anonymous": "A2B3C9",
"energy": -120.97339264,
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"total_magnetization": 7.31e-05,
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"updated_at": "2021-11-28T01:38:29.322000Z",
"spacegroup": 194
},
{
"id": "mp-20485",
"created_at": "2022-09-04T14:48:07.094538Z",
"structure_string": "In4 Se4\n1.0\n2.041811 -3.536521 0.000000\n2.041811 3.536521 0.000000\n0.000000 0.000000 17.550413\nIn Se\n4 4\ndirect\n0.333333 0.666667 0.330389 In\n0.666667 0.333333 0.830389 In\n0.666667 0.333333 0.669611 In\n0.333333 0.666667 0.169611 In\n0.333333 0.666667 0.596798 Se\n0.666667 0.333333 0.096798 Se\n0.666667 0.333333 0.403202 Se\n0.333333 0.666667 0.903202 Se\n",
"nsites": 8,
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"elements": [
"In",
"Se"
],
"chemical_system": "In-Se",
"density": 5.078137324563723,
"density_atomic": 0.03156318857424555,
"volume": 253.4598170011162,
"volume_molar": 19.079633687307037,
"formula_full": "In4 Se4",
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"formula_anonymous": "AB",
"energy": -30.93099928,
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"updated_at": "2021-11-28T01:38:30.369000Z",
"spacegroup": 194
},
{
"id": "mp-756365",
"created_at": "2022-09-04T14:48:09.608843Z",
"structure_string": "Ca4 Ce4 O12\n1.0\n5.840719 0.000000 0.000000\n0.000000 6.062150 0.000000\n0.000000 0.000000 8.512602\nCa Ce O\n4 4 12\ndirect\n0.012145 0.949155 0.750000 Ca\n0.487855 0.449155 0.750000 Ca\n0.512145 0.550845 0.250000 Ca\n0.987855 0.050845 0.250000 Ca\n0.000000 0.500000 0.000000 Ce\n0.000000 0.500000 0.500000 Ce\n0.500000 0.000000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.130182 0.431353 0.250000 O\n0.187915 0.189098 0.569877 O\n0.187915 0.189098 0.930123 O\n0.312085 0.689098 0.569877 O\n0.312085 0.689098 0.930123 O\n0.369818 0.931353 0.250000 O\n0.630182 0.068647 0.750000 O\n0.687915 0.310902 0.069877 O\n0.687915 0.310902 0.430123 O\n0.812085 0.810902 0.069877 O\n0.812085 0.810902 0.430123 O\n0.869818 0.568647 0.750000 O\n",
"nsites": 20,
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"volume": 301.40837780939603,
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"formula_full": "Ca4 Ce4 O12",
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"updated_at": "2021-11-28T01:38:33.423000Z",
"spacegroup": 62
},
{
"id": "mp-12315",
"created_at": "2022-09-04T14:47:57.691216Z",
"structure_string": "Dy4 B4 O12\n1.0\n6.189035 0.000000 0.000000\n-1.883303 6.109387 0.000000\n-1.889200 -0.883031 6.061705\nDy B O\n4 4 12\ndirect\n0.545309 0.268317 0.832726 Dy\n0.454691 0.731683 0.167274 Dy\n0.943541 0.818510 0.723628 Dy\n0.056459 0.181490 0.276372 Dy\n0.978076 0.278360 0.763753 B\n0.021924 0.721640 0.236247 B\n0.481502 0.762131 0.718083 B\n0.518498 0.237869 0.281917 B\n0.410833 0.355469 0.127322 O\n0.589167 0.644531 0.872678 O\n0.453744 0.223244 0.468251 O\n0.546256 0.776756 0.531749 O\n0.885810 0.795037 0.341763 O\n0.114190 0.204963 0.658237 O\n0.653880 0.125436 0.217756 O\n0.346120 0.874564 0.782244 O\n0.131222 0.871059 0.113768 O\n0.868778 0.128941 0.886232 O\n0.074969 0.530340 0.249795 O\n0.925031 0.469660 0.750205 O\n",
"nsites": 20,
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"elements": [
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"B",
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],
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"density": 6.413471730961541,
"density_atomic": 0.08725988241220536,
"volume": 229.20040054056417,
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"formula_full": "Dy4 B4 O12",
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"updated_at": "2021-11-28T01:38:22.531000Z",
"spacegroup": 2
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{
"id": "mp-685513",
"created_at": "2022-09-04T14:48:06.034063Z",
"structure_string": "Pr24 Mn4 S40\n1.0\n7.442398 0.000000 0.000000\n-2.399535 7.058503 0.000000\n-2.744606 -3.308497 30.329580\nPr Mn S\n24 4 40\ndirect\n0.820264 0.196559 0.025744 Pr\n0.003894 0.636388 0.126059 Pr\n0.423149 0.792115 0.224383 Pr\n0.466733 0.589091 0.076338 Pr\n0.603647 0.237427 0.325827 Pr\n0.023347 0.382815 0.431141 Pr\n0.823566 0.081007 0.150711 Pr\n0.074753 0.200638 0.272161 Pr\n0.186086 0.825574 0.524406 Pr\n0.634295 0.006463 0.623941 Pr\n0.424127 0.674677 0.349499 Pr\n0.677322 0.810673 0.472885 Pr\n0.012035 0.878862 0.373324 Pr\n0.802699 0.429273 0.724471 Pr\n0.225221 0.598179 0.826491 Pr\n0.269432 0.396746 0.669787 Pr\n0.596463 0.457403 0.569455 Pr\n0.400740 0.019417 0.924538 Pr\n0.628402 0.875669 0.753982 Pr\n0.189818 0.076195 0.779235 Pr\n0.079803 0.823111 0.648639 Pr\n0.214475 0.456799 0.949529 Pr\n0.805314 0.685745 0.973936 Pr\n0.682856 0.428123 0.852866 Pr\n0.406216 0.257141 0.172205 Mn\n0.283318 0.031453 0.051245 Mn\n0.857055 0.602313 0.248138 Mn\n0.471413 0.239011 0.456677 Mn\n0.182313 0.287208 0.107166 S\n0.671976 0.312317 0.100665 S\n0.665506 0.645323 0.177238 S\n0.269531 0.915179 0.299971 S\n0.127517 0.988660 0.195050 S\n0.841935 0.855141 0.072745 S\n0.655077 0.179287 0.225162 S\n0.081012 0.572394 0.030712 S\n0.388509 0.890311 0.122944 S\n0.982315 0.495993 0.319888 S\n0.266231 0.266541 0.372469 S\n0.846000 0.508467 0.498124 S\n0.711998 0.568496 0.396033 S\n0.447120 0.459670 0.271646 S\n0.276412 0.759337 0.426768 S\n0.066826 0.474740 0.203951 S\n0.562788 0.086029 0.521844 S\n0.847767 0.841309 0.571399 S\n0.458266 0.100721 0.701482 S\n0.303751 0.141092 0.600402 S\n0.762993 0.890947 0.296730 S\n0.060802 0.049140 0.466423 S\n0.891045 0.399356 0.631832 S\n0.681841 0.060927 0.400591 S\n0.459544 0.456996 0.770925 S\n0.054612 0.692430 0.901702 S\n0.902529 0.739883 0.799032 S\n0.370897 0.490714 0.494476 S\n0.655353 0.667937 0.672801 S\n0.475821 0.984454 0.829245 S\n0.314358 0.665192 0.600389 S\n0.194310 0.687088 0.729023 S\n0.088141 0.061708 0.983474 S\n0.511362 0.371392 0.000119 S\n0.957362 0.099152 0.699504 S\n0.267758 0.263594 0.869861 S\n0.899711 0.257118 0.798368 S\n0.788950 0.289419 0.932721 S\n0.541884 0.697251 0.901612 S\n0.481438 0.863218 0.002898 S\n",
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"volume": 1593.2792170279677,
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"formula_full": "Pr24 Mn4 S40",
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"energy": -461.30839872,
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