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{
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"results": [
{
"id": "mp-695434",
"created_at": "2022-09-04T14:44:25.122662Z",
"structure_string": "Li14 Zr6 Nb2 Te8 O48\n1.0\n5.266101 0.000000 0.000000\n-2.629943 4.871111 0.000000\n-0.001805 -1.676217 34.670097\nLi Zr Nb Te O\n14 6 2 8 48\ndirect\n0.389564 0.780816 0.034297 Li\n0.764159 0.528068 0.159982 Li\n0.061541 0.123018 0.094194 Li\n0.139444 0.279371 0.285654 Li\n0.437856 0.876140 0.221542 Li\n0.514507 0.029510 0.410750 Li\n0.813608 0.626642 0.346826 Li\n0.889500 0.779508 0.535808 Li\n0.188582 0.376574 0.471876 Li\n0.264497 0.528952 0.661521 Li\n0.562980 0.126174 0.596982 Li\n0.644463 0.281399 0.785912 Li\n0.935103 0.874634 0.722868 Li\n0.015461 0.035900 0.909412 Li\n0.378707 0.755250 0.124915 Zr\n0.752954 0.505273 0.250292 Zr\n0.128285 0.255549 0.375516 Zr\n0.503341 0.005645 0.500564 Zr\n0.878016 0.755930 0.625744 Zr\n0.252302 0.509150 0.751894 Zr\n0.627264 0.259032 0.874806 Nb\n0.005018 0.004055 0.997636 Nb\n0.685711 0.377256 0.060886 Te\n0.062251 0.125151 0.187079 Te\n0.437383 0.875646 0.312552 Te\n0.812415 0.625791 0.437682 Te\n0.187378 0.375910 0.562727 Te\n0.562158 0.126526 0.688032 Te\n0.948037 0.881022 0.813869 Te\n0.320025 0.631839 0.937017 Te\n0.412414 0.064232 0.089371 O\n0.400931 0.189503 0.018182 O\n0.860205 0.143082 0.044340 O\n0.478731 0.573556 0.075275 O\n0.938165 0.508002 0.105876 O\n0.776942 0.810590 0.214294 O\n0.955210 0.676176 0.030921 O\n0.816385 0.956271 0.140662 O\n0.239194 0.892038 0.173100 O\n0.854777 0.323630 0.200796 O\n0.309812 0.260446 0.232622 O\n0.151641 0.560548 0.339568 O\n0.333602 0.413842 0.155970 O\n0.189594 0.707449 0.266368 O\n0.615281 0.643632 0.298597 O\n0.230507 0.074534 0.326165 O\n0.684664 0.011317 0.358001 O\n0.526539 0.310552 0.464590 O\n0.708257 0.163401 0.281231 O\n0.564910 0.457808 0.391457 O\n0.990486 0.393882 0.423736 O\n0.605555 0.824628 0.451211 O\n0.059635 0.761448 0.483054 O\n0.901248 0.060311 0.589684 O\n0.083412 0.913282 0.406285 O\n0.939962 0.208053 0.516546 O\n0.365435 0.144142 0.548808 O\n0.980531 0.574958 0.576394 O\n0.434615 0.511880 0.608241 O\n0.276464 0.810303 0.714992 O\n0.458119 0.663144 0.531349 O\n0.314746 0.959965 0.641913 O\n0.741044 0.895573 0.674162 O\n0.359064 0.328166 0.702358 O\n0.810076 0.261409 0.733754 O\n0.682533 0.555729 0.842926 O\n0.832944 0.413861 0.656748 O\n0.685936 0.717362 0.769591 O\n0.110408 0.649749 0.797617 O\n0.741981 0.083538 0.829743 O\n0.198121 0.025573 0.859588 O\n0.065093 0.308644 0.967098 O\n0.213791 0.167512 0.782618 O\n0.023347 0.444390 0.896657 O\n0.481271 0.398460 0.918516 O\n0.110104 0.830517 0.952692 O\n0.571758 0.774882 0.982417 O\n0.584047 0.926299 0.907085 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
"Li",
"Zr",
"Nb",
"Te",
"O"
],
"chemical_system": "Li-Nb-O-Te-Zr",
"density": 4.8902294402373565,
"density_atomic": 0.0877045925979391,
"volume": 889.3490943806386,
"volume_molar": 6.866391578382989,
"formula_full": "Li14 Zr6 Nb2 Te8 O48",
"formula_reduced": "Li7Zr3Nb(TeO6)4",
"formula_anonymous": "AB3C4D7E24",
"energy": -550.35015288,
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"energy_uncorrected": -517.37415288,
"band_gap": 1.9009000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.33e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.547000Z",
"spacegroup": 1
},
{
"id": "mp-1229206",
"created_at": "2022-09-04T14:41:50.807065Z",
"structure_string": "Ba1 Ca1 Fe24 O38\n1.0\n-3.004783 -5.204525 0.000000\n-6.009527 -0.000032 0.000000\n0.000000 0.000000 -23.330949\nBa Ca Fe O\n1 1 24 38\ndirect\n0.666625 0.666639 0.750000 Ba\n0.333425 0.333793 0.250000 Ca\n0.168439 0.663334 0.388612 Fe\n0.663466 0.168244 0.388617 Fe\n0.168364 0.168329 0.388621 Fe\n0.831824 0.336072 0.607401 Fe\n0.335915 0.832012 0.607402 Fe\n0.831906 0.831940 0.607397 Fe\n0.831824 0.336072 0.892599 Fe\n0.335915 0.832012 0.892598 Fe\n0.831906 0.831940 0.892603 Fe\n0.168439 0.663334 0.111388 Fe\n0.663466 0.168244 0.111383 Fe\n0.168364 0.168329 0.111379 Fe\n0.333281 0.333365 0.526210 Fe\n0.666744 0.666662 0.470303 Fe\n0.666744 0.666662 0.029697 Fe\n0.333281 0.333365 0.973790 Fe\n0.000046 0.000023 0.497708 Fe\n0.000046 0.000023 0.002292 Fe\n0.333256 0.333313 0.689949 Fe\n0.666752 0.666678 0.308246 Fe\n0.666752 0.666678 0.191754 Fe\n0.333256 0.333313 0.810051 Fe\n0.999940 0.999963 0.750000 Fe\n0.000047 0.000004 0.250000 Fe\n0.503743 0.992336 0.648632 O\n0.992220 0.503813 0.648628 O\n0.503710 0.503866 0.648634 O\n0.491986 0.016115 0.346060 O\n0.016372 0.491860 0.346031 O\n0.491935 0.491741 0.346011 O\n0.491986 0.016115 0.153940 O\n0.016372 0.491860 0.153969 O\n0.491935 0.491741 0.153989 O\n0.503743 0.992336 0.851368 O\n0.992220 0.503813 0.851372 O\n0.503710 0.503866 0.851366 O\n0.999892 0.000000 0.650822 O\n0.000095 0.999997 0.346426 O\n0.000095 0.999997 0.153574 O\n0.999892 0.000000 0.849178 O\n0.182666 0.634392 0.750000 O\n0.634390 0.182763 0.750000 O\n0.182766 0.182712 0.750000 O\n0.817339 0.365673 0.250000 O\n0.365577 0.817161 0.250000 O\n0.817276 0.817493 0.250000 O\n0.333400 0.333331 0.443062 O\n0.666578 0.666672 0.553530 O\n0.666578 0.666672 0.946470 O\n0.333400 0.333331 0.056938 O\n0.154896 0.690069 0.550946 O\n0.690009 0.154958 0.550939 O\n0.154915 0.154993 0.550950 O\n0.844245 0.311625 0.444714 O\n0.311682 0.844166 0.444723 O\n0.844303 0.844193 0.444717 O\n0.844245 0.311625 0.055286 O\n0.311682 0.844166 0.055277 O\n0.844303 0.844193 0.055283 O\n0.154896 0.690069 0.949054 O\n0.690009 0.154958 0.949061 O\n0.154915 0.154993 0.949050 O\n",
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"elements": [
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"Ca",
"Fe",
"O"
],
"chemical_system": "Ba-Ca-Fe-O",
"density": 4.8371648483165135,
"density_atomic": 0.08770563859022291,
"volume": 729.7136310587729,
"volume_molar": 6.866309688635372,
"formula_full": "Ba1 Ca1 Fe24 O38",
"formula_reduced": "BaCa(Fe12O19)2",
"formula_anonymous": "ABC24D38",
"energy": -505.50723564,
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"energy_uncorrected": -425.25723564,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.986000Z",
"spacegroup": 187
},
{
"id": "mp-776983",
"created_at": "2022-09-04T14:39:15.885237Z",
"structure_string": "V6 O7 F5\n1.0\n9.318774 0.000000 0.000000\n0.000000 4.692146 0.000000\n0.000000 0.221289 4.693631\nV O F\n6 7 5\ndirect\n0.326640 0.991735 0.983503 V\n0.673360 0.991735 0.983503 V\n0.000000 0.956935 0.007366 V\n0.500000 0.500121 0.488860 V\n0.175292 0.525303 0.514091 V\n0.824708 0.525303 0.514091 V\n0.831446 0.804174 0.807167 O\n0.168554 0.804174 0.807167 O\n0.344281 0.702254 0.300213 O\n0.655719 0.702254 0.300213 O\n0.000000 0.686654 0.318169 O\n0.342473 0.307307 0.688520 O\n0.657527 0.307307 0.688520 O\n0.500000 0.799622 0.792747 F\n0.000000 0.300228 0.716765 F\n0.500000 0.198176 0.184497 F\n0.164626 0.198358 0.202304 F\n0.835374 0.198358 0.202304 F\n",
"nsites": 18,
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"elements": [
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"F"
],
"chemical_system": "F-O-V",
"density": 4.1478176007166985,
"density_atomic": 0.0877067998263246,
"volume": 205.22924146865776,
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"formula_full": "V6 O7 F5",
"formula_reduced": "V6O7F5",
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"energy": -148.35634858000003,
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"updated_at": "2021-11-28T01:34:29.837000Z",
"spacegroup": 6
},
{
"id": "mp-757166",
"created_at": "2022-09-04T14:40:26.132293Z",
"structure_string": "Li6 Mn2 Sb8 O24\n1.0\n-0.002258 2.998543 -4.375382\n0.625269 6.341087 4.352043\n11.169959 -0.099422 -0.062327\nLi Mn Sb O\n6 2 8 24\ndirect\n0.499716 0.782831 0.528364 Li\n0.499712 0.782843 0.028382 Li\n0.000431 0.783750 0.783850 Li\n0.000434 0.783748 0.283845 Li\n0.499234 0.280368 0.030797 Li\n0.499241 0.280365 0.530810 Li\n0.000350 0.276340 0.780590 Mn\n0.000295 0.276371 0.280544 Mn\n0.999670 0.990195 0.999141 Sb\n0.999698 0.990174 0.499110 Sb\n0.500104 0.502913 0.743457 Sb\n0.500071 0.502903 0.243487 Sb\n0.998001 0.501116 0.995450 Sb\n0.997974 0.501064 0.495385 Sb\n0.502066 0.989669 0.744696 Sb\n0.502031 0.989664 0.244725 Sb\n0.299554 0.418282 0.391456 O\n0.299497 0.418284 0.891416 O\n0.132606 0.744220 0.482298 O\n0.132636 0.744253 0.982289 O\n0.323284 0.047993 0.582876 O\n0.323323 0.047989 0.082895 O\n0.198804 0.420406 0.643001 O\n0.198876 0.420402 0.143037 O\n0.805172 0.914435 0.647514 O\n0.805113 0.914421 0.147565 O\n0.365111 0.744840 0.731811 O\n0.365167 0.744827 0.231803 O\n0.621306 0.242513 0.730235 O\n0.621218 0.242545 0.230227 O\n0.178605 0.041071 0.833008 O\n0.178600 0.041032 0.333036 O\n0.829826 0.544220 0.827484 O\n0.829796 0.544279 0.327468 O\n0.699690 0.915152 0.894695 O\n0.699697 0.915180 0.394688 O\n0.875820 0.241722 0.980244 O\n0.875774 0.241726 0.480272 O\n0.670731 0.547545 0.078636 O\n0.670761 0.547549 0.578610 O\n",
"nsites": 40,
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"O"
],
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"density": 5.496474773104502,
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"volume": 456.0612824003933,
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"formula_full": "Li6 Mn2 Sb8 O24",
"formula_reduced": "Li3Mn(SbO3)4",
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{
"id": "mp-765512",
"created_at": "2022-09-04T14:47:29.926133Z",
"structure_string": "Li8 Cu4 F20\n1.0\n5.360895 0.000000 0.000000\n0.000000 7.167570 0.000000\n0.000000 0.000000 9.495174\nLi Cu F\n8 4 20\ndirect\n0.750000 0.049365 0.728804 Li\n0.750000 0.101060 0.431462 Li\n0.250000 0.398940 0.931462 Li\n0.250000 0.450635 0.228804 Li\n0.750000 0.549365 0.771196 Li\n0.750000 0.601060 0.068538 Li\n0.250000 0.898940 0.568538 Li\n0.250000 0.950635 0.271196 Li\n0.750000 0.182322 0.048969 Cu\n0.250000 0.317678 0.548969 Cu\n0.750000 0.682322 0.451031 Cu\n0.250000 0.817678 0.951031 Cu\n0.500000 0.000000 0.000000 F\n0.000000 0.000000 0.000000 F\n0.750000 0.097019 0.232581 F\n0.994616 0.134955 0.588356 F\n0.505384 0.134955 0.588356 F\n0.250000 0.236481 0.358198 F\n0.750000 0.263519 0.858198 F\n0.005384 0.365045 0.088356 F\n0.494616 0.365045 0.088356 F\n0.250000 0.402981 0.732581 F\n0.500000 0.500000 0.500000 F\n0.000000 0.500000 0.500000 F\n0.750000 0.597019 0.267419 F\n0.505384 0.634955 0.911644 F\n0.994616 0.634955 0.911644 F\n0.250000 0.736481 0.141802 F\n0.750000 0.763519 0.641802 F\n0.005384 0.865045 0.411644 F\n0.494616 0.865045 0.411644 F\n0.250000 0.902981 0.767419 F\n",
"nsites": 32,
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"elements": [
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"Cu",
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],
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"density_atomic": 0.08770771698212869,
"volume": 364.84816959173975,
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"formula_full": "Li8 Cu4 F20",
"formula_reduced": "Li2CuF5",
"formula_anonymous": "AB2C5",
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"spacegroup": 62
},
{
"id": "mp-12076",
"created_at": "2022-09-04T14:40:03.452979Z",
"structure_string": "Tm1 Fe2 B2\n1.0\n-1.741329 1.741329 4.700137\n1.741329 -1.741329 4.700137\n1.741329 1.741329 -4.700137\nTm Fe B\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.624027 0.624027 0.000000 B\n0.375973 0.375973 0.000000 B\n",
"nsites": 5,
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"elements": [
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"B"
],
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"volume": 57.00752336155485,
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"formula_full": "Tm1 Fe2 B2",
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"energy": -37.04013969,
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"updated_at": "2021-11-28T01:35:04.712000Z",
"spacegroup": 139
},
{
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{
"id": "mp-1203590",
"created_at": "2022-09-04T14:47:40.514648Z",
"structure_string": "Ho2 B12 O24\n1.0\n7.363882 -4.243768 0.000000\n7.363882 4.243768 0.000000\n4.918221 0.000000 6.931626\nHo B O\n2 12 24\ndirect\n0.499937 0.499937 0.499937 Ho\n0.999937 0.999937 0.999937 Ho\n0.786124 0.088607 0.371948 B\n0.371948 0.786124 0.088607 B\n0.088607 0.371948 0.786124 B\n0.871948 0.588607 0.286124 B\n0.286124 0.871948 0.588607 B\n0.588607 0.286124 0.871948 B\n0.883842 0.393860 0.615776 B\n0.615776 0.883842 0.393860 B\n0.393860 0.615776 0.883842 B\n0.115776 0.893860 0.383842 B\n0.383842 0.115776 0.893860 B\n0.893860 0.383842 0.115776 B\n0.189653 0.491815 0.607553 O\n0.607553 0.189653 0.491815 O\n0.491815 0.607553 0.189653 O\n0.107553 0.991815 0.689653 O\n0.689653 0.107553 0.991815 O\n0.991815 0.689653 0.107553 O\n0.761429 0.953568 0.329184 O\n0.329184 0.761429 0.953568 O\n0.953568 0.329184 0.761429 O\n0.829184 0.453568 0.261429 O\n0.261429 0.829184 0.453568 O\n0.453568 0.261429 0.829184 O\n0.668470 0.718757 0.357556 O\n0.357556 0.668470 0.718757 O\n0.718757 0.357556 0.668470 O\n0.857556 0.218757 0.168470 O\n0.168470 0.857556 0.218757 O\n0.218757 0.168470 0.857556 O\n0.928780 0.991890 0.465651 O\n0.465651 0.928780 0.991890 O\n0.991890 0.465651 0.928780 O\n0.965651 0.491890 0.428780 O\n0.428780 0.965651 0.491890 O\n0.491890 0.428780 0.965651 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ho",
"B",
"O"
],
"chemical_system": "B-Ho-O",
"density": 3.2333364189654734,
"density_atomic": 0.08771220411690428,
"volume": 433.23503704630394,
"volume_molar": 6.865795724359623,
"formula_full": "Ho2 B12 O24",
"formula_reduced": "Ho(BO2)6",
"formula_anonymous": "AB6C12",
"energy": -308.83731858,
"energy_per_atom": -8.12729785736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.34931858,
"band_gap": 0.1291999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9982421,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.182000Z",
"spacegroup": 161
}
]
}