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{
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"results": [
{
"id": "mp-1154524",
"created_at": "2022-09-04T14:43:25.024877Z",
"structure_string": "Y8 Mn12 Si12 O48\n1.0\n-6.224620 6.224620 6.224620\n6.224620 -6.224620 6.224620\n6.224620 6.224620 -6.224620\nY Mn Si O\n8 12 12 48\ndirect\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.500000 Y\n0.500000 0.500000 0.500000 Y\n0.875000 0.625000 0.250000 Mn\n0.625000 0.250000 0.875000 Mn\n0.875000 0.750000 0.625000 Mn\n0.750000 0.625000 0.875000 Mn\n0.250000 0.875000 0.625000 Mn\n0.625000 0.875000 0.750000 Mn\n0.125000 0.375000 0.750000 Mn\n0.375000 0.750000 0.125000 Mn\n0.125000 0.250000 0.375000 Mn\n0.250000 0.375000 0.125000 Mn\n0.750000 0.125000 0.375000 Mn\n0.375000 0.125000 0.250000 Mn\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.750000 0.375000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.625000 0.750000 Si\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.875000 0.250000 0.125000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.625000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.481321 0.372801 0.277023 O\n0.295702 0.891480 0.018679 O\n0.608520 0.904222 0.127199 O\n0.595778 0.204298 0.222977 O\n0.127199 0.018679 0.222977 O\n0.204298 0.222977 0.595778 O\n0.204298 0.481321 0.608520 O\n0.222977 0.595778 0.204298 O\n0.372801 0.595778 0.891480 O\n0.904222 0.277023 0.295702 O\n0.277023 0.295702 0.904222 O\n0.222977 0.127199 0.018679 O\n0.481321 0.608520 0.204298 O\n0.891480 0.372801 0.595778 O\n0.018679 0.222977 0.127199 O\n0.608520 0.204298 0.481321 O\n0.595778 0.891480 0.372801 O\n0.018679 0.295702 0.891480 O\n0.904222 0.127199 0.608520 O\n0.627199 0.404222 0.108520 O\n0.372801 0.277023 0.481321 O\n0.277023 0.481321 0.372801 O\n0.891480 0.018679 0.295702 O\n0.295702 0.904222 0.277023 O\n0.518679 0.627199 0.722977 O\n0.704298 0.108520 0.981321 O\n0.391480 0.095778 0.872801 O\n0.404222 0.795702 0.777023 O\n0.872801 0.981321 0.777023 O\n0.795702 0.777023 0.404222 O\n0.795702 0.518679 0.391480 O\n0.777023 0.404222 0.795702 O\n0.704298 0.095778 0.722977 O\n0.108520 0.981321 0.704298 O\n0.722977 0.518679 0.627199 O\n0.627199 0.722977 0.518679 O\n0.872801 0.391480 0.095778 O\n0.095778 0.872801 0.391480 O\n0.981321 0.704298 0.108520 O\n0.404222 0.108520 0.627199 O\n0.391480 0.795702 0.518679 O\n0.981321 0.777023 0.872801 O\n0.108520 0.627199 0.404222 O\n0.518679 0.391480 0.795702 O\n0.777023 0.872801 0.981321 O\n0.722977 0.704298 0.095778 O\n0.095778 0.722977 0.704298 O\n0.127199 0.608520 0.904222 O\n",
"nsites": 80,
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"elements": [
"Y",
"Mn",
"Si",
"O"
],
"chemical_system": "Mn-O-Si-Y",
"density": 4.261020269356788,
"density_atomic": 0.08292614261242665,
"volume": 964.7138704364604,
"volume_molar": 7.26205340111596,
"formula_full": "Y8 Mn12 Si12 O48",
"formula_reduced": "Y2Mn3(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -705.6265584099999,
"energy_per_atom": -8.820331980125,
"energy_above_hull": null,
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"band_gap": 3.0614,
"is_gap_direct": true,
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"updated_at": "2021-11-28T01:36:17.009000Z",
"spacegroup": 230
},
{
"id": "mp-1216038",
"created_at": "2022-09-04T14:45:08.551411Z",
"structure_string": "Zn4 Cr20 Ga4 Se40\n1.0\n-5.302909 -5.302909 -0.000000\n-5.302909 -0.000000 -26.497518\n5.302909 -5.302909 -0.000000\nZn Cr Ga Se\n4 20 4 40\ndirect\n0.075000 0.350000 0.675000 Zn\n0.874933 0.750135 0.875067 Zn\n0.275067 0.949865 0.474933 Zn\n0.325000 0.850000 0.925000 Zn\n0.400796 0.698408 0.094312 Cr\n0.800238 0.899525 0.699389 Cr\n0.200713 0.098574 0.287366 Cr\n0.601035 0.297929 0.893740 Cr\n0.000685 0.498629 0.487501 Cr\n0.400796 0.698408 0.604097 Cr\n0.800238 0.899525 0.200136 Cr\n0.200713 0.098574 0.811208 Cr\n0.601035 0.297929 0.404189 Cr\n0.000685 0.498629 0.011128 Cr\n0.099389 0.800475 0.400238 Cr\n0.494312 0.001592 0.000796 Cr\n0.887501 0.201371 0.600685 Cr\n0.293740 0.402071 0.201035 Cr\n0.687366 0.601426 0.800713 Cr\n0.211208 0.601426 0.800713 Cr\n0.600136 0.800475 0.400238 Cr\n0.004097 0.001592 0.000796 Cr\n0.411128 0.201371 0.600685 Cr\n0.804189 0.402071 0.201035 Cr\n0.125555 0.248890 0.124445 Ga\n0.524445 0.451110 0.725555 Ga\n0.925580 0.648840 0.324420 Ga\n0.724420 0.051160 0.525580 Ga\n0.847900 0.804200 0.172878 Se\n0.248067 0.003865 0.772464 Se\n0.647853 0.204295 0.372130 Se\n0.048036 0.403928 0.972324 Se\n0.447824 0.604352 0.572150 Se\n0.847900 0.804200 0.631322 Se\n0.248067 0.003865 0.231401 Se\n0.647853 0.204295 0.832165 Se\n0.048036 0.403928 0.431604 Se\n0.447824 0.604352 0.032202 Se\n0.172464 0.696135 0.848067 Se\n0.572878 0.895800 0.447900 Se\n0.972150 0.095648 0.047824 Se\n0.372324 0.296072 0.648036 Se\n0.772130 0.495705 0.247853 Se\n0.631401 0.696135 0.848067 Se\n0.031322 0.895800 0.447900 Se\n0.432202 0.095648 0.047824 Se\n0.831604 0.296072 0.648036 Se\n0.232165 0.495705 0.247853 Se\n0.352099 0.795802 0.626389 Se\n0.751980 0.996040 0.227698 Se\n0.152128 0.195745 0.827489 Se\n0.551981 0.396037 0.427293 Se\n0.952109 0.595783 0.027669 Se\n0.352099 0.795802 0.169412 Se\n0.751980 0.996040 0.768341 Se\n0.152128 0.195745 0.368256 Se\n0.551981 0.396037 0.968744 Se\n0.952109 0.595783 0.568113 Se\n0.026389 0.904198 0.952099 Se\n0.427669 0.104217 0.552109 Se\n0.827293 0.303963 0.151981 Se\n0.227489 0.504255 0.752128 Se\n0.627698 0.703960 0.351980 Se\n0.569412 0.904198 0.952099 Se\n0.968113 0.104217 0.552109 Se\n0.368744 0.303963 0.151981 Se\n0.768256 0.504255 0.752128 Se\n0.168341 0.703960 0.351980 Se\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Zn",
"Cr",
"Ga",
"Se"
],
"chemical_system": "Cr-Ga-Se-Zn",
"density": 5.280299043703593,
"density_atomic": 0.04562946451735012,
"volume": 1490.2651328319603,
"volume_molar": 13.19792117593259,
"formula_full": "Zn4 Cr20 Ga4 Se40",
"formula_reduced": "ZnCr5GaSe10",
"formula_anonymous": "ABC5D10",
"energy": -406.45650812,
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"energy_above_hull": null,
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"energy_uncorrected": -387.57650812,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.112000Z",
"spacegroup": 119
},
{
"id": "mp-1216076",
"created_at": "2022-09-04T14:39:39.532348Z",
"structure_string": "Zn5 Cr20 Ga4 Se40\n1.0\n-8.405909 8.405909 5.317721\n8.405909 -8.405909 5.317721\n8.405909 8.405909 -5.317721\nZn Cr Ga Se\n5 20 4 40\ndirect\n0.900287 0.700160 0.600028 Zn\n0.299840 0.899868 0.200127 Zn\n0.699741 0.099713 0.799873 Zn\n0.100132 0.300259 0.399972 Zn\n0.250000 0.750000 0.500000 Zn\n0.175644 0.523000 0.954081 Cr\n0.574400 0.724587 0.551100 Cr\n0.972219 0.921130 0.153023 Cr\n0.374808 0.124473 0.753867 Cr\n0.775598 0.324999 0.351519 Cr\n0.976700 0.425600 0.150187 Cr\n0.379059 0.625192 0.749665 Cr\n0.778437 0.824356 0.347356 Cr\n0.180805 0.027781 0.948911 Cr\n0.575921 0.224402 0.549400 Cr\n0.078870 0.231893 0.051089 Cr\n0.477000 0.431081 0.652644 Cr\n0.875527 0.629394 0.250335 Cr\n0.275413 0.826513 0.849813 Cr\n0.675001 0.026521 0.450599 Cr\n0.370606 0.620941 0.246133 Cr\n0.768107 0.819195 0.846977 Cr\n0.173487 0.023300 0.448900 Cr\n0.568919 0.221563 0.045919 Cr\n0.973479 0.424079 0.648481 Cr\n0.849477 0.550416 0.900137 Ga\n0.650279 0.949340 0.099863 Ga\n0.050660 0.150523 0.700939 Ga\n0.449584 0.349721 0.299061 Ga\n0.622894 0.868305 0.262727 Se\n0.023442 0.069015 0.863160 Se\n0.422944 0.268701 0.462521 Se\n0.822389 0.468327 0.062614 Se\n0.222605 0.668548 0.662934 Se\n0.440328 0.777395 0.445942 Se\n0.839718 0.976558 0.045573 Se\n0.240225 0.177611 0.645937 Se\n0.639833 0.377106 0.245412 Se\n0.039577 0.577056 0.845756 Se\n0.531673 0.594288 0.354063 Se\n0.930985 0.794145 0.954427 Se\n0.331452 0.994386 0.554058 Se\n0.731299 0.193821 0.154244 Se\n0.131695 0.394421 0.754588 Se\n0.806179 0.960423 0.537479 Se\n0.205855 0.160282 0.136840 Se\n0.605579 0.360167 0.737273 Se\n0.005614 0.559672 0.337066 Se\n0.405712 0.759775 0.937386 Se\n0.126978 0.381284 0.237823 Se\n0.527068 0.581219 0.837357 Se\n0.927516 0.781372 0.437961 Se\n0.326979 0.980855 0.037777 Se\n0.726962 0.181201 0.637604 Se\n0.310289 0.472932 0.054151 Se\n0.710797 0.673021 0.653875 Se\n0.110845 0.873022 0.254306 Se\n0.510445 0.072484 0.853857 Se\n0.910642 0.273038 0.454239 Se\n0.218628 0.656589 0.146143 Se\n0.618716 0.856540 0.745694 Se\n0.019145 0.056922 0.346125 Se\n0.418781 0.256138 0.945849 Se\n0.818799 0.456403 0.545761 Se\n0.943078 0.289203 0.962223 Se\n0.343411 0.489555 0.562039 Se\n0.743862 0.689711 0.162643 Se\n0.143460 0.889155 0.762177 Se\n0.543597 0.089358 0.362396 Se\n",
"nsites": 69,
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"elements": [
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"Cr",
"Ga",
"Se"
],
"chemical_system": "Cr-Ga-Se-Zn",
"density": 5.30787396924901,
"density_atomic": 0.04590861419261663,
"volume": 1502.9859039199032,
"volume_molar": 13.117670541596366,
"formula_full": "Zn5 Cr20 Ga4 Se40",
"formula_reduced": "Zn5Cr20(GaSe10)4",
"formula_anonymous": "A4B5C20D40",
"energy": -409.33954561,
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"updated_at": "2021-11-28T01:34:37.438000Z",
"spacegroup": 82
},
{
"id": "mp-1220120",
"created_at": "2022-09-04T14:42:48.854906Z",
"structure_string": "Pr4 Fe29 Si5\n1.0\n6.469795 0.000000 0.000000\n0.864070 6.441972 0.000000\n1.840662 1.511113 12.707198\nPr Fe Si\n4 29 5\ndirect\n0.348267 0.344537 0.673270 Pr\n0.345639 0.347355 0.173828 Pr\n0.654361 0.652645 0.826172 Pr\n0.651733 0.655463 0.326730 Pr\n0.286658 0.709384 0.498972 Fe\n0.285930 0.715560 0.999838 Fe\n0.000142 0.285973 0.856750 Fe\n0.000961 0.289585 0.356890 Fe\n0.717724 0.000108 0.640942 Fe\n0.715230 0.000562 0.142481 Fe\n0.999039 0.710415 0.643110 Fe\n0.999858 0.714027 0.143250 Fe\n0.284770 0.999438 0.857519 Fe\n0.282276 0.999892 0.359058 Fe\n0.714070 0.284440 0.000162 Fe\n0.713342 0.290616 0.501028 Fe\n0.664034 0.666012 0.575140 Fe\n0.660969 0.661752 0.077379 Fe\n0.154051 0.662661 0.830416 Fe\n0.150668 0.664784 0.332282 Fe\n0.660340 0.154220 0.830208 Fe\n0.658852 0.160670 0.329361 Fe\n0.339031 0.338248 0.922621 Fe\n0.335966 0.333988 0.424860 Fe\n0.849332 0.335216 0.667718 Fe\n0.845949 0.337339 0.169584 Fe\n0.341148 0.839330 0.670639 Fe\n0.339660 0.845780 0.169792 Fe\n0.000557 0.000080 0.749752 Fe\n0.999443 0.999920 0.250248 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Si\n0.107547 0.080591 0.553618 Si\n0.099967 0.100022 0.050016 Si\n0.900033 0.899978 0.949984 Si\n0.892453 0.919409 0.446382 Si\n",
"nsites": 38,
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"elements": [
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],
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"density": 7.2852493121443125,
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"formula_full": "Pr4 Fe29 Si5",
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"formula_anonymous": "A4B5C29",
"energy": -293.41157501,
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"updated_at": "2021-11-28T01:35:58.899000Z",
"spacegroup": 2
},
{
"id": "mp-1198423",
"created_at": "2022-09-04T14:40:44.052737Z",
"structure_string": "Ho3 Fe29\n1.0\n4.176549 4.769614 0.000000\n-4.176549 4.769614 0.000000\n0.000000 1.289367 10.327007\nHo Fe\n3 29\ndirect\n0.000000 0.000000 0.000000 Ho\n0.185319 0.185319 0.405504 Ho\n0.814681 0.814681 0.594496 Ho\n0.500000 0.500000 0.500000 Fe\n0.294675 0.294675 0.862969 Fe\n0.705325 0.705325 0.137031 Fe\n0.523077 0.523077 0.744048 Fe\n0.476923 0.476923 0.255952 Fe\n0.304259 0.875818 0.202156 Fe\n0.124182 0.695741 0.797844 Fe\n0.695741 0.124182 0.797844 Fe\n0.875818 0.304259 0.202156 Fe\n0.545212 0.819121 0.372919 Fe\n0.180879 0.454788 0.627081 Fe\n0.454788 0.180879 0.627081 Fe\n0.819121 0.545212 0.372919 Fe\n0.642697 0.357303 0.000000 Fe\n0.357303 0.642697 0.000000 Fe\n0.276681 0.276681 0.112041 Fe\n0.723319 0.723319 0.887959 Fe\n0.093784 0.591294 0.200551 Fe\n0.408706 0.906216 0.799449 Fe\n0.906216 0.408706 0.799449 Fe\n0.591294 0.093784 0.200551 Fe\n0.905556 0.905556 0.294795 Fe\n0.094444 0.094444 0.705205 Fe\n0.323074 0.815983 0.591165 Fe\n0.184017 0.676926 0.408835 Fe\n0.676926 0.184017 0.408835 Fe\n0.815983 0.323074 0.591165 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n",
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"elements": [
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],
"chemical_system": "Fe-Ho",
"density": 8.533154243133879,
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"volume": 411.43883491377636,
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"formula_full": "Ho3 Fe29",
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"energy": -259.23938739,
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"updated_at": "2021-11-28T01:35:11.750000Z",
"spacegroup": 12
},
{
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"id": "mp-1200676",
"created_at": "2022-09-04T14:41:49.998125Z",
"structure_string": "Th8 Fe26 Sn10\n1.0\n8.235212 0.000000 0.000000\n0.000000 8.235212 0.000000\n0.000000 0.000000 12.058946\nTh Fe Sn\n8 26 10\ndirect\n0.655307 0.155307 0.500000 Th\n0.344693 0.844693 0.500000 Th\n0.844693 0.655307 0.500000 Th\n0.155307 0.344693 0.500000 Th\n0.500000 0.500000 0.784231 Th\n0.000000 0.000000 0.784231 Th\n0.500000 0.500000 0.215769 Th\n0.000000 0.000000 0.215769 Th\n0.175963 0.675963 0.893610 Fe\n0.824037 0.324037 0.893610 Fe\n0.324037 0.175963 0.893610 Fe\n0.675963 0.824037 0.893610 Fe\n0.824037 0.324037 0.106390 Fe\n0.175963 0.675963 0.106390 Fe\n0.675963 0.824037 0.106390 Fe\n0.324037 0.175963 0.106390 Fe\n0.624573 0.124573 0.820206 Fe\n0.375427 0.875427 0.820206 Fe\n0.875427 0.624573 0.820206 Fe\n0.124573 0.375427 0.820206 Fe\n0.375427 0.875427 0.179794 Fe\n0.624573 0.124573 0.179794 Fe\n0.124573 0.375427 0.179794 Fe\n0.875427 0.624573 0.179794 Fe\n0.706713 0.567553 0.000000 Fe\n0.293287 0.432447 0.000000 Fe\n0.793287 0.067553 0.000000 Fe\n0.206713 0.932447 0.000000 Fe\n0.567553 0.293287 0.000000 Fe\n0.432447 0.706713 0.000000 Fe\n0.067553 0.206713 0.000000 Fe\n0.932447 0.793287 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.146389 0.646389 0.681841 Sn\n0.853611 0.353611 0.681841 Sn\n0.353611 0.146389 0.681841 Sn\n0.646389 0.853611 0.681841 Sn\n0.853611 0.353611 0.318159 Sn\n0.146389 0.646389 0.318159 Sn\n0.646389 0.853611 0.318159 Sn\n0.353611 0.146389 0.318159 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Th",
"Fe",
"Sn"
],
"chemical_system": "Fe-Sn-Th",
"density": 9.127588560206856,
"density_atomic": 0.0538014225152782,
"volume": 817.8222422930388,
"volume_molar": 11.193274226698875,
"formula_full": "Th8 Fe26 Sn10",
"formula_reduced": "Th4Fe13Sn5",
"formula_anonymous": "A4B5C13",
"energy": -329.08047019,
"energy_per_atom": -7.479101595227274,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.08047019,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 59.5344199,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.819000Z",
"spacegroup": 127
}
]
}