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{
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"results": [
{
"id": "mp-554293",
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"structure_string": "Ba2 Fe24 O38\n1.0\n3.008405 -5.210711 0.000000\n3.008405 5.210711 0.000000\n0.000000 0.000000 23.495368\nBa Fe O\n2 24 38\ndirect\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.750000 Ba\n0.831987 0.663974 0.108258 Fe\n0.831987 0.663974 0.391742 Fe\n0.666667 0.333333 0.971914 Fe\n0.168013 0.831987 0.608258 Fe\n0.666667 0.333333 0.809715 Fe\n0.336026 0.168013 0.391742 Fe\n0.168013 0.336026 0.608258 Fe\n0.333333 0.666667 0.309715 Fe\n0.333333 0.666667 0.028086 Fe\n0.663974 0.831987 0.891742 Fe\n0.336026 0.168013 0.108258 Fe\n0.831987 0.168013 0.108258 Fe\n0.333333 0.666667 0.190285 Fe\n0.663974 0.831987 0.608258 Fe\n0.000000 0.000000 0.500000 Fe\n0.333333 0.666667 0.471914 Fe\n0.168013 0.336026 0.891742 Fe\n0.666667 0.333333 0.690285 Fe\n0.168013 0.831987 0.891742 Fe\n0.666667 0.333333 0.528086 Fe\n0.831987 0.168013 0.391742 Fe\n0.000000 0.000000 0.750000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.250000 Fe\n0.007230 0.503615 0.850956 O\n0.634437 0.817219 0.250000 O\n0.155059 0.310119 0.052430 O\n0.503615 0.496385 0.149044 O\n0.496385 0.503615 0.850956 O\n0.000000 0.000000 0.151245 O\n0.000000 0.000000 0.348755 O\n0.844941 0.689881 0.552430 O\n0.496385 0.992770 0.649044 O\n0.365563 0.182781 0.750000 O\n0.310119 0.155059 0.947570 O\n0.000000 0.000000 0.848755 O\n0.155059 0.844941 0.052430 O\n0.844941 0.155059 0.552430 O\n0.333333 0.666667 0.554680 O\n0.182781 0.817219 0.250000 O\n0.333333 0.666667 0.945320 O\n0.503615 0.007230 0.350956 O\n0.666667 0.333333 0.054680 O\n0.000000 0.000000 0.651245 O\n0.992770 0.496385 0.350956 O\n0.844941 0.155059 0.947570 O\n0.817219 0.634437 0.750000 O\n0.310119 0.155059 0.552430 O\n0.503615 0.496385 0.350956 O\n0.844941 0.689881 0.947570 O\n0.496385 0.503615 0.649044 O\n0.992770 0.496385 0.149044 O\n0.689881 0.844941 0.447570 O\n0.007230 0.503615 0.649044 O\n0.666667 0.333333 0.445320 O\n0.155059 0.310119 0.447570 O\n0.496385 0.992770 0.850956 O\n0.155059 0.844941 0.447570 O\n0.182781 0.365563 0.250000 O\n0.689881 0.844941 0.052430 O\n0.817219 0.182781 0.750000 O\n0.503615 0.007230 0.149044 O\n",
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"formula_full": "Ba2 Fe24 O38",
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"updated_at": "2021-11-28T01:38:28.532000Z",
"spacegroup": 194
},
{
"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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],
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"volume": 1092.241811147444,
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"formula_full": "Cs6 Sc4 Br18",
"formula_reduced": "Cs3Sc2Br9",
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"energy": -120.97339264,
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{
"id": "mp-25995",
"created_at": "2022-09-04T14:48:06.657058Z",
"structure_string": "Li16 Co4 P8 O32\n1.0\n10.424929 0.000000 0.000000\n0.000000 8.207474 0.000000\n0.000000 2.106424 7.968936\nLi Co P O\n16 4 8 32\ndirect\n0.427430 0.227691 0.522136 Li\n0.927430 0.272309 0.477864 Li\n0.651582 0.849759 0.148829 Li\n0.662639 0.342508 0.654634 Li\n0.348418 0.150241 0.851171 Li\n0.664225 0.099500 0.397922 Li\n0.151582 0.650241 0.851171 Li\n0.835775 0.599500 0.397922 Li\n0.162639 0.157492 0.345366 Li\n0.072570 0.727691 0.522136 Li\n0.848418 0.349759 0.148829 Li\n0.837361 0.842508 0.654634 Li\n0.164225 0.400500 0.602078 Li\n0.337361 0.657492 0.345366 Li\n0.335775 0.900500 0.602078 Li\n0.572570 0.772309 0.477864 Li\n0.656173 0.589397 0.906149 Co\n0.843827 0.089397 0.906149 Co\n0.156173 0.910603 0.093851 Co\n0.343827 0.410603 0.093851 Co\n0.592017 0.473916 0.289779 P\n0.092017 0.026084 0.710221 P\n0.907983 0.973916 0.289779 P\n0.906707 0.465324 0.767570 P\n0.407983 0.526084 0.710221 P\n0.093293 0.534676 0.232430 P\n0.593293 0.965324 0.767570 P\n0.406707 0.034676 0.232430 P\n0.670150 0.115446 0.803967 O\n0.604186 0.814972 0.927911 O\n0.829850 0.615446 0.803967 O\n0.650217 0.628833 0.338563 O\n0.898724 0.813094 0.437588 O\n0.167226 0.058721 0.862611 O\n0.395814 0.185028 0.072089 O\n0.047082 0.521406 0.726050 O\n0.447140 0.509075 0.245453 O\n0.547082 0.978594 0.273950 O\n0.952918 0.478594 0.273950 O\n0.398724 0.686906 0.562412 O\n0.845291 0.411848 0.616749 O\n0.345291 0.088152 0.383251 O\n0.849783 0.128833 0.338563 O\n0.452918 0.021406 0.726050 O\n0.154709 0.588152 0.383251 O\n0.332774 0.558721 0.862611 O\n0.947140 0.990925 0.754547 O\n0.101276 0.186906 0.562412 O\n0.349783 0.371167 0.661437 O\n0.052860 0.009075 0.245453 O\n0.150217 0.871167 0.661437 O\n0.667226 0.441279 0.137389 O\n0.170150 0.384554 0.196033 O\n0.601276 0.313094 0.437588 O\n0.654709 0.911848 0.616749 O\n0.329850 0.884554 0.196033 O\n0.895814 0.314972 0.927911 O\n0.552860 0.490925 0.754547 O\n0.104186 0.685028 0.072089 O\n0.832774 0.941279 0.137389 O\n",
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"elements": [
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],
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"density": 2.6948895922490728,
"density_atomic": 0.08799708582255251,
"volume": 681.8407614201103,
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"formula_full": "Li16 Co4 P8 O32",
"formula_reduced": "Li4Co(PO4)2",
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"updated_at": "2021-11-28T01:38:26.689000Z",
"spacegroup": 14
},
{
"id": "mp-1183560",
"created_at": "2022-09-04T14:48:06.938798Z",
"structure_string": "Ca1 Sm1 Ag2\n1.0\n0.000000 3.703218 3.703218\n3.703218 0.000000 3.703218\n3.703218 3.703218 0.000000\nCa Sm Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Sm\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
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"density": 6.640393460780118,
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"volume": 101.57055647928097,
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"formula_full": "Ca1 Sm1 Ag2",
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"formula_anonymous": "ABC2",
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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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"formula_full": "Pr24 Mn4 S40",
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{
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"structure_string": "Cd1 C1\n1.0\n0.000000 2.593333 2.593333\n2.593333 0.000000 2.593333\n2.593333 2.593333 0.000000\nCd C\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 C\n",
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{
"id": "mp-30326",
"created_at": "2022-09-04T14:48:06.100719Z",
"structure_string": "Ti10 Fe2 Sb4\n1.0\n-5.226327 5.226327 2.571797\n5.226327 -5.226327 2.571797\n5.226327 5.226327 -2.571797\nTi Fe Sb\n10 2 4\ndirect\n0.568967 0.698640 0.267607 Ti\n0.431033 0.301360 0.732393 Ti\n0.750000 0.250000 0.500000 Ti\n0.250000 0.750000 0.500000 Ti\n0.698640 0.431033 0.129673 Ti\n0.301360 0.568967 0.870327 Ti\n0.931033 0.198640 0.129673 Ti\n0.198640 0.068967 0.267607 Ti\n0.068967 0.801360 0.870327 Ti\n0.801360 0.931033 0.732393 Ti\n0.750000 0.750000 0.000000 Fe\n0.250000 0.250000 0.000000 Fe\n0.335837 0.835837 0.171674 Sb\n0.164163 0.335837 0.500000 Sb\n0.664163 0.164163 0.828326 Sb\n0.835837 0.664163 0.500000 Sb\n",
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{
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"structure_string": "Y2 Ta6 O18\n1.0\n8.270696 0.125376 8.496987\n5.449937 4.035813 5.676229\n-2.892593 -0.032023 8.379491\nY Ta O\n2 6 18\ndirect\n0.315179 0.047039 0.007424 Y\n0.684821 0.952961 0.992576 Y\n0.074117 0.520904 0.256744 Ta\n0.249140 0.516291 0.736287 Ta\n0.417303 0.500037 0.248053 Ta\n0.750860 0.483709 0.263713 Ta\n0.582697 0.499963 0.751947 Ta\n0.925883 0.479096 0.743256 Ta\n0.096801 0.005008 0.233033 O\n0.171914 0.484647 0.999612 O\n0.000000 0.500000 0.500000 O\n0.431024 0.001548 0.209370 O\n0.072965 0.494463 0.790630 O\n0.265549 0.485262 0.234661 O\n0.500000 0.500000 0.000000 O\n0.336747 0.491955 0.497804 O\n0.748980 0.001830 0.234661 O\n0.431643 0.466548 0.766967 O\n0.568357 0.533452 0.233033 O\n0.251020 0.998170 0.765339 O\n0.828086 0.515353 0.000388 O\n0.663253 0.508045 0.502196 O\n0.734451 0.514738 0.765339 O\n0.927035 0.505537 0.209370 O\n0.568976 0.998452 0.790630 O\n0.903199 0.994992 0.766967 O\n",
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