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{
"count": 146323,
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"results": [
{
"id": "mp-1202615",
"created_at": "2022-09-04T14:45:13.164751Z",
"structure_string": "Ho40 Ir8 Br72\n1.0\n12.939467 -0.000000 0.000000\n0.000000 12.939467 0.000000\n-6.469734 -6.469734 22.993466\nHo Ir Br\n40 8 72\ndirect\n0.107479 0.245075 0.318197 Ho\n0.210718 0.573122 0.318197 Ho\n0.745075 0.710718 0.818197 Ho\n0.073122 0.607479 0.818197 Ho\n0.892521 0.754925 0.681803 Ho\n0.789282 0.426878 0.681803 Ho\n0.254925 0.289282 0.181803 Ho\n0.926878 0.392521 0.181803 Ho\n0.834839 0.359738 0.310313 Ho\n0.475474 0.450575 0.310313 Ho\n0.859738 0.975474 0.810313 Ho\n0.950575 0.334839 0.810313 Ho\n0.165161 0.640262 0.689687 Ho\n0.524526 0.549425 0.689687 Ho\n0.140262 0.024526 0.189687 Ho\n0.049425 0.665161 0.189687 Ho\n0.918496 0.627520 0.307485 Ho\n0.388988 0.179965 0.307485 Ho\n0.127520 0.888988 0.807485 Ho\n0.679965 0.418496 0.807485 Ho\n0.081504 0.372480 0.692515 Ho\n0.611012 0.820035 0.692515 Ho\n0.872480 0.111012 0.192515 Ho\n0.320035 0.581504 0.192515 Ho\n0.868250 0.917141 0.432878 Ho\n0.564628 0.015737 0.432878 Ho\n0.417141 0.064628 0.932878 Ho\n0.515737 0.368250 0.932878 Ho\n0.131750 0.082859 0.567122 Ho\n0.435372 0.984263 0.567122 Ho\n0.582859 0.935372 0.067122 Ho\n0.484263 0.631750 0.067122 Ho\n0.069346 0.505588 0.420877 Ho\n0.351531 0.415289 0.420877 Ho\n0.005588 0.851531 0.920877 Ho\n0.915289 0.569346 0.920877 Ho\n0.930654 0.494412 0.579123 Ho\n0.648469 0.584711 0.579123 Ho\n0.994412 0.148469 0.079123 Ho\n0.084711 0.430654 0.079123 Ho\n0.023927 0.441770 0.302943 Ir\n0.279016 0.361172 0.302943 Ir\n0.941770 0.779016 0.802943 Ir\n0.861172 0.523927 0.802943 Ir\n0.976073 0.558230 0.697057 Ir\n0.720984 0.638828 0.697057 Ir\n0.058230 0.220984 0.197057 Ir\n0.138828 0.476073 0.197057 Ir\n0.971033 0.715887 0.433687 Br\n0.462653 0.217799 0.433687 Br\n0.215887 0.962653 0.933687 Br\n0.717799 0.471033 0.933687 Br\n0.028967 0.284113 0.566313 Br\n0.537347 0.782201 0.566313 Br\n0.784113 0.037347 0.066313 Br\n0.282201 0.528967 0.066313 Br\n0.810797 0.836339 0.315519 Br\n0.504722 0.979181 0.315519 Br\n0.336339 0.004722 0.815519 Br\n0.479181 0.310797 0.815519 Br\n0.189203 0.163661 0.684481 Br\n0.495278 0.020819 0.684481 Br\n0.663661 0.995278 0.184481 Br\n0.520819 0.689203 0.184481 Br\n0.178879 0.325015 0.451666 Br\n0.272787 0.626651 0.451666 Br\n0.825015 0.772787 0.951666 Br\n0.126651 0.678879 0.951666 Br\n0.821121 0.674985 0.548334 Br\n0.727213 0.373349 0.548334 Br\n0.174985 0.227213 0.048334 Br\n0.873349 0.321121 0.048334 Br\n0.890408 0.144646 0.314767 Br\n0.424359 0.670120 0.314767 Br\n0.644646 0.924359 0.814767 Br\n0.170120 0.390408 0.814767 Br\n0.109592 0.855354 0.685233 Br\n0.575641 0.329880 0.685233 Br\n0.355354 0.075641 0.185233 Br\n0.829880 0.609592 0.185233 Br\n0.714041 0.544203 0.314969 Br\n0.600928 0.270766 0.314969 Br\n0.044203 0.100928 0.814969 Br\n0.770766 0.214041 0.814969 Br\n0.285959 0.455797 0.685031 Br\n0.399072 0.729234 0.685031 Br\n0.955797 0.899072 0.185031 Br\n0.229234 0.785959 0.185031 Br\n0.883197 0.415044 0.437293 Br\n0.554097 0.522249 0.437293 Br\n0.915044 0.054097 0.937293 Br\n0.022249 0.383197 0.937293 Br\n0.116803 0.584956 0.562707 Br\n0.445903 0.477751 0.562707 Br\n0.084956 0.945903 0.062707 Br\n0.977751 0.616803 0.062707 Br\n0.218491 0.039312 0.312785 Br\n0.094294 0.773474 0.312785 Br\n0.539312 0.594294 0.812785 Br\n0.273474 0.718491 0.812785 Br\n0.781509 0.960688 0.687215 Br\n0.905706 0.226526 0.687215 Br\n0.460688 0.405706 0.187215 Br\n0.726526 0.281509 0.187215 Br\n0.765287 0.107389 0.438487 Br\n0.673200 0.831098 0.438487 Br\n0.607389 0.173200 0.938487 Br\n0.331098 0.265287 0.938487 Br\n0.234713 0.892611 0.561513 Br\n0.326800 0.168902 0.561513 Br\n0.392611 0.826800 0.061513 Br\n0.668902 0.734713 0.061513 Br\n0.060961 0.027564 0.443436 Br\n0.382475 0.915872 0.443436 Br\n0.527564 0.882475 0.943436 Br\n0.415872 0.560961 0.943436 Br\n0.939039 0.972436 0.556564 Br\n0.617525 0.084128 0.556564 Br\n0.472436 0.117525 0.056564 Br\n0.584128 0.439039 0.056564 Br\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Ho",
"Ir",
"Br"
],
"chemical_system": "Br-Ho-Ir",
"density": 5.990357483455996,
"density_atomic": 0.03117051877099697,
"volume": 3849.7915572600486,
"volume_molar": 19.319988878733014,
"formula_full": "Ho40 Ir8 Br72",
"formula_reduced": "Ho5IrBr9",
"formula_anonymous": "AB5C9",
"energy": -613.02307408,
"energy_per_atom": -5.108525617333333,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -574.57507408,
"band_gap": 0.7642000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.56e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.016000Z",
"spacegroup": 88
},
{
"id": "mp-1225631",
"created_at": "2022-09-04T14:45:13.172616Z",
"structure_string": "In6 H22 C12 O38\n1.0\n0.009829 0.012721 -8.213277\n-0.053085 -11.010560 2.754448\n-9.561567 5.456094 2.739997\nIn H C O\n6 22 12 38\ndirect\n0.449962 0.589465 0.592353 In\n0.851742 0.406284 0.997517 In\n0.852801 0.001893 0.400561 In\n0.956520 0.600984 0.597608 In\n0.353250 0.404854 0.002010 In\n0.357239 0.003794 0.405991 In\n0.199580 0.668290 0.496761 H\n0.694508 0.498724 0.169361 H\n0.525027 0.833062 0.334816 H\n0.697872 0.499550 0.667045 H\n0.024091 0.328793 0.832339 H\n0.194882 0.168816 0.497897 H\n0.531559 0.888659 0.675353 H\n0.865943 0.335415 0.227511 H\n0.644044 0.786336 0.109334 H\n0.050852 0.646663 0.867196 H\n0.152827 0.108710 0.787268 H\n0.369324 0.209915 0.326030 H\n0.538779 0.849534 0.794844 H\n0.719582 0.222722 0.079030 H\n0.748732 0.923239 0.106539 H\n0.123843 0.800252 0.894603 H\n0.231800 0.117380 0.933334 H\n0.300944 0.062533 0.186807 H\n0.034274 0.959139 0.026773 H\n0.801146 0.997981 0.913956 H\n0.891279 0.121270 0.068208 H\n0.501053 0.054666 0.039398 H\n0.358105 0.412220 0.276049 C\n0.076098 0.723306 0.130626 C\n0.949183 0.865125 0.588219 C\n0.868265 0.278213 0.411785 C\n0.447097 0.585641 0.861573 C\n0.587239 0.137299 0.726232 C\n0.423428 0.566692 0.311288 C\n0.111470 0.689643 0.252283 C\n0.857352 0.747508 0.434178 C\n0.917193 0.309490 0.564203 C\n0.351734 0.431593 0.744539 C\n0.608665 0.256860 0.690928 C\n0.478334 0.659940 0.437386 O\n0.040977 0.563052 0.219745 O\n0.815038 0.780503 0.340458 O\n0.964823 0.434308 0.657600 O\n0.309362 0.338577 0.778764 O\n0.534525 0.225911 0.565673 O\n0.583988 0.839797 0.720541 O\n0.848558 0.285033 0.126083 O\n0.752037 0.875313 0.161908 O\n0.108680 0.702323 0.830125 O\n0.257993 0.161801 0.878433 O\n0.388407 0.121478 0.287765 O\n0.346602 0.387169 0.373408 O\n0.967948 0.625345 0.011077 O\n0.962101 0.986637 0.612270 O\n0.863203 0.378102 0.388763 O\n0.461281 0.610454 0.983770 O\n0.480907 0.015729 0.628477 O\n0.204724 0.630332 0.560700 O\n0.636263 0.436316 0.067991 O\n0.568894 0.934046 0.370563 O\n0.702215 0.562154 0.627477 O\n0.069023 0.371835 0.934341 O\n0.138218 0.067066 0.437509 O\n0.506263 0.675105 0.826626 O\n0.679963 0.169997 0.849836 O\n0.840263 0.156476 0.321484 O\n0.007888 0.831205 0.678894 O\n0.322122 0.321705 0.151912 O\n0.165100 0.848445 0.166350 O\n0.321564 0.405266 0.619720 O\n0.701744 0.381347 0.789825 O\n0.910071 0.209043 0.588499 O\n0.831122 0.623036 0.408451 O\n0.419540 0.592360 0.211932 O\n0.208459 0.788583 0.375069 O\n0.857150 0.019713 0.010931 O\n0.152963 0.949484 0.027798 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"In",
"H",
"C",
"O"
],
"chemical_system": "C-H-In-O",
"density": 2.8047280875479994,
"density_atomic": 0.09004011792118634,
"volume": 866.2805180716749,
"volume_molar": 6.688286176247885,
"formula_full": "In6 H22 C12 O38",
"formula_reduced": "In3H11C6O19",
"formula_anonymous": "A3B6C11D19",
"energy": -500.82450967,
"energy_per_atom": -6.420827047051282,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -474.71850967,
"band_gap": 0.1768,
"is_gap_direct": true,
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"total_magnetization": 0.0002111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.206000Z",
"spacegroup": 1
},
{
"id": "mp-714973",
"created_at": "2022-09-04T14:45:13.187619Z",
"structure_string": "K4 Nb6 Br18\n1.0\n8.913205 5.397664 0.000000\n-8.913205 5.397664 0.000000\n0.000000 4.299349 9.379891\nK Nb Br\n4 6 18\ndirect\n0.731890 0.054999 0.827511 K\n0.944915 0.270562 0.166432 K\n0.271531 0.945940 0.171434 K\n0.048074 0.727244 0.828877 K\n0.451359 0.282898 0.635051 Nb\n0.716969 0.548516 0.365712 Nb\n0.540172 0.710903 0.370501 Nb\n0.292252 0.454188 0.631179 Nb\n0.611887 0.609727 0.625721 Nb\n0.383657 0.388045 0.379190 Nb\n0.005436 0.611133 0.176167 Br\n0.392429 0.000433 0.815577 Br\n0.814273 0.819721 0.173771 Br\n0.185801 0.181455 0.828815 Br\n0.620765 0.420735 0.185547 Br\n0.585030 0.376386 0.813500 Br\n0.381041 0.589677 0.812840 Br\n0.409587 0.615418 0.190547 Br\n0.305132 0.103073 0.509666 Br\n0.905924 0.695088 0.485613 Br\n0.694853 0.898497 0.491530 Br\n0.102276 0.311634 0.509252 Br\n0.290378 0.705412 0.499254 Br\n0.704265 0.293287 0.505201 Br\n0.769441 0.774019 0.784351 Br\n0.226893 0.226872 0.209414 Br\n0.611628 0.004788 0.176391 Br\n0.994679 0.388883 0.823938 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"Nb",
"Br"
],
"chemical_system": "Br-K-Nb",
"density": 3.959539849031222,
"density_atomic": 0.031023479273877344,
"volume": 902.542224642637,
"volume_molar": 19.411558280862504,
"formula_full": "K4 Nb6 Br18",
"formula_reduced": "K2(NbBr3)3",
"formula_anonymous": "A2B3C9",
"energy": -136.63589433,
"energy_per_atom": -4.879853368928572,
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"updated_at": "2021-11-28T01:36:55.237000Z",
"spacegroup": 1
},
{
"id": "mp-754816",
"created_at": "2022-09-04T14:45:13.201151Z",
"structure_string": "Li4 Fe4 F12\n1.0\n5.330270 0.000000 0.000000\n0.000000 5.353386 0.000000\n0.000000 0.000000 7.896101\nLi Fe F\n4 4 12\ndirect\n0.024842 0.016493 0.250000 Li\n0.475158 0.516493 0.750000 Li\n0.524842 0.483507 0.250000 Li\n0.975158 0.983507 0.750000 Li\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.105253 0.633602 0.750000 F\n0.169998 0.163229 0.925444 F\n0.169998 0.163229 0.574556 F\n0.330002 0.663229 0.074556 F\n0.330002 0.663229 0.425444 F\n0.394747 0.133602 0.250000 F\n0.605253 0.866398 0.750000 F\n0.669998 0.336771 0.574556 F\n0.669998 0.336771 0.925444 F\n0.830002 0.836771 0.074556 F\n0.830002 0.836771 0.425444 F\n0.894747 0.366398 0.250000 F\n",
"nsites": 20,
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"elements": [
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"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.531078082714771,
"density_atomic": 0.08876454548680682,
"volume": 225.31518513743333,
"volume_molar": 6.784398801315416,
"formula_full": "Li4 Fe4 F12",
"formula_reduced": "LiFeF3",
"formula_anonymous": "ABC3",
"energy": -120.0973219,
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"updated_at": "2021-11-28T01:36:52.165000Z",
"spacegroup": 62
},
{
"id": "mp-1078183",
"created_at": "2022-09-04T14:45:13.237800Z",
"structure_string": "Ca1 Ni5 H1\n1.0\n2.520584 4.285747 0.000000\n-2.520584 4.285747 0.000000\n0.000000 0.074637 3.973997\nCa Ni H\n1 5 1\ndirect\n0.996049 0.996049 0.979809 Ca\n0.340190 0.340190 0.011554 Ni\n0.661921 0.661921 0.009759 Ni\n0.500292 0.500292 0.512514 Ni\n0.511015 0.991821 0.517207 Ni\n0.991821 0.511015 0.517207 Ni\n0.202886 0.202886 0.305855 H\n",
"nsites": 7,
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"elements": [
"Ca",
"Ni",
"H"
],
"chemical_system": "Ca-H-Ni",
"density": 6.470363991538867,
"density_atomic": 0.08152912934276917,
"volume": 85.85888327802719,
"volume_molar": 7.3864897228098565,
"formula_full": "Ca1 Ni5 H1",
"formula_reduced": "CaNi5H",
"formula_anonymous": "ABC5",
"energy": -35.21751076,
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"updated_at": "2021-11-28T01:36:53.813000Z",
"spacegroup": 8
},
{
"id": "mp-1097500",
"created_at": "2022-09-04T14:45:13.275230Z",
"structure_string": "Li1 Ga1 Hg2\n1.0\n-5.539625 5.540474 7.790277\n5.539625 -5.540474 7.790277\n5.539625 5.540474 -7.790277\nLi Ga Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Ga\n0.756542 0.000000 0.756542 Hg\n0.243458 0.000000 0.243458 Hg\n",
"nsites": 4,
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"elements": [
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"Ga",
"Hg"
],
"chemical_system": "Ga-Hg-Li",
"density": 0.8296502633732908,
"density_atomic": 0.004182344588888117,
"volume": 956.4013473752066,
"volume_molar": 143.98958842367875,
"formula_full": "Li1 Ga1 Hg2",
"formula_reduced": "LiGaHg2",
"formula_anonymous": "ABC2",
"energy": -2.84140551,
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"updated_at": "2021-11-28T01:36:59.652000Z",
"spacegroup": 71
},
{
"id": "mp-1245905",
"created_at": "2022-09-04T14:45:13.009669Z",
"structure_string": "Li12 Ti4 N8\n1.0\n8.589218 0.651426 -0.877213\n-3.309129 6.154429 0.000000\n-10.560178 -5.678022 7.646052\nLi Ti N\n12 4 8\ndirect\n0.000000 0.500000 0.367200 Li\n0.000000 0.000000 0.882800 Li\n0.000000 0.500000 0.132800 Li\n0.000000 0.000000 0.117200 Li\n0.452155 0.500000 0.476078 Li\n0.547845 0.500000 0.023922 Li\n0.452155 0.000000 0.226078 Li\n0.547845 0.000000 0.773922 Li\n0.547845 0.047845 0.023922 Li\n0.452155 0.952155 0.476078 Li\n0.547845 0.547845 0.773922 Li\n0.452155 0.452155 0.226078 Li\n0.000000 0.500000 0.636530 Ti\n0.000000 0.000000 0.613470 Ti\n0.000000 0.500000 0.863470 Ti\n0.000000 0.000000 0.386530 Ti\n0.448034 0.724017 0.799353 N\n0.551966 0.275983 0.351319 N\n0.448034 0.224017 0.898681 N\n0.551966 0.775983 0.450647 N\n0.000000 0.275983 0.924664 N\n0.000000 0.724017 0.924664 N\n0.000000 0.775983 0.325336 N\n0.000000 0.224017 0.325336 N\n",
"nsites": 24,
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"elements": [
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"Ti",
"N"
],
"chemical_system": "Li-N-Ti",
"density": 1.8501473821736585,
"density_atomic": 0.06913002830952585,
"volume": 347.17185262157477,
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"formula_full": "Li12 Ti4 N8",
"formula_reduced": "Li3TiN2",
"formula_anonymous": "AB2C3",
"energy": -133.75251314000002,
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"energy_uncorrected": -130.86451314,
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"updated_at": "2021-11-28T01:36:53.788000Z",
"spacegroup": 141
},
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