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{
"id": "mp-1009826",
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{
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{
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"structure_string": "La6 Ti2 Sb10\n1.0\n4.791004 -8.298263 0.000000\n4.791004 8.298263 0.000000\n0.000000 0.000000 6.327066\nLa Ti Sb\n6 2 10\ndirect\n0.381954 0.000000 0.750000 La\n0.381954 0.381954 0.250000 La\n0.000000 0.618046 0.250000 La\n0.000000 0.381954 0.750000 La\n0.618046 0.618046 0.750000 La\n0.618046 0.000000 0.250000 La\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.666667 0.333333 0.500000 Sb\n0.333333 0.666667 0.000000 Sb\n0.750410 0.000000 0.750000 Sb\n0.750410 0.750410 0.250000 Sb\n0.333333 0.666667 0.500000 Sb\n0.666667 0.333333 0.000000 Sb\n0.249590 0.000000 0.250000 Sb\n0.249590 0.249590 0.750000 Sb\n0.000000 0.750410 0.750000 Sb\n0.000000 0.249590 0.250000 Sb\n",
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{
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"structure_string": "Li12 Mo6 O24\n1.0\n5.321931 -7.304235 0.000000\n5.321931 7.304235 0.000000\n-4.702971 0.000000 7.717309\nLi Mo O\n12 6 24\ndirect\n0.628711 0.223929 0.393442 Li\n0.933024 0.702565 0.107599 Li\n0.066976 0.297435 0.892401 Li\n0.393442 0.628711 0.223929 Li\n0.107599 0.933024 0.702565 Li\n0.702565 0.107599 0.933024 Li\n0.606558 0.371289 0.776071 Li\n0.223929 0.393442 0.628711 Li\n0.297435 0.892401 0.066976 Li\n0.776071 0.606558 0.371289 Li\n0.892401 0.066976 0.297435 Li\n0.371289 0.776071 0.606558 Li\n0.964085 0.555300 0.732319 Mo\n0.035915 0.444700 0.267681 Mo\n0.555300 0.732319 0.964085 Mo\n0.267681 0.035915 0.444700 Mo\n0.732319 0.964085 0.555300 Mo\n0.444700 0.267681 0.035915 Mo\n0.810443 0.471814 0.510109 O\n0.816977 0.116479 0.777701 O\n0.510109 0.810443 0.471814 O\n0.459978 0.138574 0.151648 O\n0.848352 0.540022 0.861426 O\n0.861426 0.848352 0.540022 O\n0.222299 0.183023 0.883521 O\n0.489891 0.189557 0.528186 O\n0.777701 0.816977 0.116479 O\n0.250690 0.921190 0.574017 O\n0.883521 0.222299 0.183023 O\n0.116479 0.777701 0.816977 O\n0.471814 0.510109 0.810443 O\n0.189557 0.528186 0.489891 O\n0.138574 0.151648 0.459978 O\n0.183023 0.883521 0.222299 O\n0.921190 0.574017 0.250690 O\n0.528186 0.489891 0.189557 O\n0.540022 0.861426 0.848352 O\n0.749310 0.078810 0.425983 O\n0.151648 0.459978 0.138574 O\n0.425983 0.749310 0.078810 O\n0.574017 0.250690 0.921190 O\n0.078810 0.425983 0.749310 O\n",
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{
"id": "mp-554552",
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"structure_string": "Zn12 P8 H8 O36\n1.0\n4.940812 0.000000 0.000000\n0.000000 8.814694 0.000000\n0.000000 1.535893 16.925603\nZn P H O\n12 8 8 36\ndirect\n0.990359 0.919935 0.180497 Zn\n0.704307 0.566120 0.153573 Zn\n0.298279 0.329975 0.055390 Zn\n0.490359 0.080065 0.319503 Zn\n0.201721 0.329975 0.555390 Zn\n0.701721 0.670025 0.944610 Zn\n0.295693 0.433880 0.846427 Zn\n0.509641 0.919935 0.680497 Zn\n0.009641 0.080065 0.819503 Zn\n0.204307 0.433880 0.346427 Zn\n0.795693 0.566120 0.653573 Zn\n0.798279 0.670025 0.444610 Zn\n0.790770 0.314800 0.944191 P\n0.008896 0.238212 0.216796 P\n0.991104 0.761788 0.783204 P\n0.290770 0.685200 0.555809 P\n0.209230 0.685200 0.055809 P\n0.709230 0.314800 0.444190 P\n0.508896 0.761788 0.283204 P\n0.491104 0.238212 0.716796 P\n0.045719 0.067555 0.406988 H\n0.214747 0.916967 0.434526 H\n0.285253 0.916967 0.934526 H\n0.785253 0.083033 0.565474 H\n0.454281 0.067555 0.906988 H\n0.954281 0.932445 0.593012 H\n0.714747 0.083033 0.065474 H\n0.545719 0.932445 0.093012 H\n0.730714 0.973239 0.083116 O\n0.732544 0.741099 0.218156 O\n0.345027 0.197627 0.640586 O\n0.232544 0.258901 0.281844 O\n0.658148 0.384657 0.709363 O\n0.154973 0.197627 0.140586 O\n0.744764 0.183039 0.393050 O\n0.168025 0.904798 0.758454 O\n0.845027 0.802373 0.859414 O\n0.903120 0.638722 0.048385 O\n0.255236 0.816961 0.606950 O\n0.854704 0.461721 0.403525 O\n0.769286 0.973239 0.583116 O\n0.645296 0.461721 0.903525 O\n0.672187 0.277429 0.027825 O\n0.841852 0.384657 0.209363 O\n0.596880 0.638722 0.548385 O\n0.654973 0.802373 0.359414 O\n0.244764 0.816961 0.106950 O\n0.096880 0.361278 0.951615 O\n0.331975 0.904798 0.258454 O\n0.755236 0.183039 0.893050 O\n0.827813 0.277429 0.527825 O\n0.267456 0.258901 0.781844 O\n0.767456 0.741099 0.718156 O\n0.668025 0.095202 0.741546 O\n0.831975 0.095202 0.241546 O\n0.269286 0.026761 0.916884 O\n0.341852 0.615343 0.290637 O\n0.354704 0.538279 0.096475 O\n0.158148 0.615343 0.790637 O\n0.230714 0.026761 0.416884 O\n0.172187 0.722571 0.472175 O\n0.145296 0.538279 0.596475 O\n0.327813 0.722571 0.972175 O\n0.403120 0.361278 0.451615 O\n",
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{
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"structure_string": "Ce1 Mg1 Ag2\n1.0\n0.000000 3.582364 3.582364\n3.582364 0.000000 3.582364\n3.582364 3.582364 0.000000\nCe Mg Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
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{
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{
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"structure_string": "Te3 H9 Br13 O4\n1.0\n9.588535 0.000000 0.000000\n-0.920176 9.566751 0.000000\n-4.284216 -4.734032 8.125025\nTe H Br O\n3 9 13 4\ndirect\n0.362728 0.360638 0.722781 Te\n0.640315 0.637357 0.276663 Te\n0.772272 0.226138 0.999361 Te\n0.184583 0.888085 0.996646 H\n0.057189 0.693701 0.894861 H\n0.163697 0.799897 0.104534 H\n0.218073 0.145467 0.079340 H\n0.246121 0.069983 0.928578 H\n0.831711 0.482477 0.738347 H\n0.092774 0.745128 0.262002 H\n0.841603 0.576435 0.648056 H\n0.193682 0.927708 0.352902 H\n0.838704 0.160796 0.766783 Br\n0.073149 0.387466 0.227285 Br\n0.443505 0.264619 0.494104 Br\n0.947488 0.770324 0.502201 Br\n0.787948 0.962011 0.999622 Br\n0.417510 0.074575 0.752037 Br\n0.673845 0.327946 0.252415 Br\n0.063866 0.195277 0.521145 Br\n0.542457 0.674274 0.480146 Br\n0.307614 0.451764 0.999334 Br\n0.726624 0.535461 0.999352 Br\n0.336166 0.625273 0.722278 Br\n0.612922 0.902244 0.276453 Br\n0.228744 0.048236 0.005636 O\n0.162146 0.781548 0.998436 O\n0.906688 0.556828 0.736626 O\n0.170856 0.820684 0.264394 O\n",
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{
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"structure_string": "Li2 La3 Ti2 Nb2 O13\n1.0\n-2.002856 2.002856 16.843351\n2.002856 -2.002856 16.843351\n2.002856 2.002856 -16.843351\nLi La Ti Nb O\n2 3 2 2 13\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 La\n0.380622 0.380622 0.000000 La\n0.619378 0.619378 0.000000 La\n0.941724 0.941724 0.000000 Ti\n0.058276 0.058276 0.000000 Ti\n0.820204 0.820204 0.000000 Nb\n0.179796 0.179796 0.000000 Nb\n0.000000 0.000000 0.000000 O\n0.941922 0.441922 0.500000 O\n0.441922 0.941922 0.500000 O\n0.883262 0.883262 0.000000 O\n0.829277 0.329277 0.500000 O\n0.329277 0.829277 0.500000 O\n0.763729 0.763729 0.000000 O\n0.236271 0.236271 0.000000 O\n0.670723 0.170723 0.500000 O\n0.170723 0.670723 0.500000 O\n0.116738 0.116738 0.000000 O\n0.558078 0.058078 0.500000 O\n0.058078 0.558078 0.500000 O\n",
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"structure_string": "Rb36 Co8 S28\n1.0\n13.260323 0.000000 0.000000\n0.000000 13.260323 0.000000\n0.000000 0.000000 13.260323\nRb Co S\n36 8 28\ndirect\n0.082376 0.548094 0.252215 Rb\n0.417624 0.451906 0.752215 Rb\n0.917624 0.048094 0.247785 Rb\n0.252215 0.082376 0.548094 Rb\n0.582376 0.951906 0.747785 Rb\n0.752215 0.417624 0.451906 Rb\n0.247785 0.917624 0.048094 Rb\n0.747785 0.582376 0.951906 Rb\n0.548094 0.252215 0.082376 Rb\n0.048094 0.247785 0.917624 Rb\n0.951906 0.747785 0.582376 Rb\n0.451906 0.752215 0.417624 Rb\n0.488231 0.488231 0.488231 Rb\n0.011769 0.511769 0.988231 Rb\n0.511769 0.988231 0.011769 Rb\n0.988231 0.011769 0.511769 Rb\n0.040041 0.294892 0.421650 Rb\n0.459959 0.705108 0.921650 Rb\n0.959959 0.794892 0.078350 Rb\n0.421650 0.040041 0.294892 Rb\n0.540041 0.205108 0.578350 Rb\n0.921650 0.459959 0.705108 Rb\n0.078350 0.959959 0.794892 Rb\n0.578350 0.540041 0.205108 Rb\n0.294892 0.421650 0.040041 Rb\n0.794892 0.078350 0.959959 Rb\n0.205108 0.578350 0.540041 Rb\n0.705108 0.921650 0.459959 Rb\n0.663812 0.663812 0.663812 Rb\n0.836188 0.336188 0.163812 Rb\n0.336188 0.163812 0.836188 Rb\n0.163812 0.836188 0.336188 Rb\n0.306066 0.306066 0.306066 Rb\n0.193934 0.693934 0.806066 Rb\n0.693934 0.806066 0.193934 Rb\n0.806066 0.193934 0.693934 Rb\n0.150083 0.150083 0.150083 Co\n0.349917 0.849917 0.650083 Co\n0.849917 0.650083 0.349917 Co\n0.650083 0.349917 0.849917 Co\n0.823254 0.823254 0.823254 Co\n0.676746 0.176746 0.323254 Co\n0.176746 0.323254 0.676746 Co\n0.323254 0.676746 0.176746 Co\n0.088833 0.313846 0.159133 S\n0.411167 0.686154 0.659133 S\n0.911167 0.813846 0.340867 S\n0.159133 0.088833 0.313846 S\n0.588833 0.186154 0.840867 S\n0.659133 0.411167 0.686154 S\n0.340867 0.911167 0.813846 S\n0.840867 0.588833 0.186154 S\n0.313846 0.159133 0.088833 S\n0.813846 0.340867 0.911167 S\n0.186154 0.840867 0.588833 S\n0.686154 0.659133 0.411167 S\n0.047668 0.047668 0.047668 S\n0.452332 0.952332 0.547668 S\n0.952332 0.547668 0.452332 S\n0.547668 0.452332 0.952332 S\n0.066609 0.200693 0.670475 S\n0.433391 0.799307 0.170475 S\n0.933391 0.700693 0.829525 S\n0.670475 0.066609 0.200693 S\n0.566609 0.299307 0.329525 S\n0.170475 0.433391 0.799307 S\n0.829525 0.933391 0.700693 S\n0.329525 0.566609 0.299307 S\n0.200693 0.670475 0.066609 S\n0.700693 0.829525 0.933391 S\n0.299307 0.329525 0.566609 S\n0.799307 0.170475 0.433391 S\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Rb",
"Co",
"S"
],
"chemical_system": "Co-Rb-S",
"density": 3.166420510638957,
"density_atomic": 0.030879494885624848,
"volume": 2331.644357094641,
"volume_molar": 19.502070167616157,
"formula_full": "Rb36 Co8 S28",
"formula_reduced": "Rb9Co2S7",
"formula_anonymous": "A2B7C9",
"energy": -283.46475158,
"energy_per_atom": -3.937010438611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.38075158,
"band_gap": 0.1113999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0179167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.944000Z",
"spacegroup": 198
},
{
"id": "mp-568029",
"created_at": "2022-09-04T14:45:42.713942Z",
"structure_string": "Mg60 Si8 Ir20\n1.0\n13.778355 0.000000 0.000000\n0.000000 13.778355 0.000000\n0.000000 0.000000 8.808725\nMg Si Ir\n60 8 20\ndirect\n0.733393 0.244020 0.408077 Mg\n0.439068 0.368908 0.724336 Mg\n0.628504 0.413417 0.934884 Mg\n0.160458 0.944045 0.893901 Mg\n0.266607 0.755980 0.408077 Mg\n0.055955 0.160458 0.106099 Mg\n0.946988 0.297003 0.611054 Mg\n0.202997 0.446988 0.111054 Mg\n0.446988 0.797003 0.888946 Mg\n0.368908 0.560932 0.275664 Mg\n0.233393 0.744020 0.091923 Mg\n0.939068 0.868908 0.775664 Mg\n0.766607 0.255980 0.091923 Mg\n0.702997 0.946988 0.388946 Mg\n0.368224 0.927482 0.134623 Mg\n0.060932 0.131092 0.775664 Mg\n0.444045 0.339542 0.393901 Mg\n0.927942 0.631141 0.361683 Mg\n0.553012 0.202997 0.888946 Mg\n0.755980 0.733393 0.591923 Mg\n0.660458 0.444045 0.606099 Mg\n0.744020 0.766607 0.908077 Mg\n0.086583 0.128504 0.434884 Mg\n0.250000 0.250000 0.250000 Mg\n0.868908 0.060932 0.224336 Mg\n0.631092 0.439068 0.275664 Mg\n0.944045 0.839542 0.106099 Mg\n0.871496 0.086583 0.565116 Mg\n0.131141 0.572058 0.861683 Mg\n0.631776 0.072518 0.134623 Mg\n0.053012 0.702997 0.611054 Mg\n0.072058 0.368859 0.361683 Mg\n0.128504 0.913417 0.565116 Mg\n0.560932 0.631092 0.724336 Mg\n0.072518 0.368224 0.865377 Mg\n0.839542 0.055955 0.893901 Mg\n0.371496 0.586583 0.934884 Mg\n0.131776 0.572518 0.365377 Mg\n0.750000 0.250000 0.750000 Mg\n0.250000 0.750000 0.750000 Mg\n0.572058 0.868859 0.138317 Mg\n0.339542 0.555955 0.606099 Mg\n0.255980 0.233393 0.908077 Mg\n0.297003 0.053012 0.388946 Mg\n0.631141 0.072058 0.638317 Mg\n0.413417 0.371496 0.065116 Mg\n0.927482 0.631776 0.865377 Mg\n0.868859 0.427942 0.861683 Mg\n0.368859 0.927942 0.638317 Mg\n0.244020 0.266607 0.591923 Mg\n0.427942 0.131141 0.138317 Mg\n0.913417 0.871496 0.434884 Mg\n0.131092 0.939068 0.224336 Mg\n0.750000 0.750000 0.250000 Mg\n0.555955 0.660458 0.393901 Mg\n0.797003 0.553012 0.111054 Mg\n0.427482 0.131776 0.634623 Mg\n0.586583 0.628504 0.065116 Mg\n0.868224 0.427482 0.365377 Mg\n0.572518 0.868224 0.634623 Mg\n0.952123 0.334178 0.115091 Si\n0.665822 0.952123 0.884909 Si\n0.834178 0.547877 0.615091 Si\n0.547877 0.165822 0.384909 Si\n0.047877 0.665822 0.115091 Si\n0.452123 0.834178 0.384909 Si\n0.165822 0.452123 0.615091 Si\n0.334178 0.047877 0.884909 Si\n0.764580 0.920091 0.098536 Ir\n0.575752 0.268050 0.174535 Ir\n0.075752 0.768050 0.325465 Ir\n0.000000 0.500000 0.113518 Ir\n0.768050 0.924248 0.674535 Ir\n0.500000 0.000000 0.386482 Ir\n0.231950 0.075752 0.674535 Ir\n0.424248 0.731950 0.174535 Ir\n0.264580 0.420091 0.401464 Ir\n0.268050 0.424248 0.825465 Ir\n0.924248 0.231950 0.325465 Ir\n0.920091 0.235420 0.901464 Ir\n0.731950 0.575752 0.825465 Ir\n0.579909 0.264580 0.598536 Ir\n0.235420 0.079909 0.098536 Ir\n0.500000 0.000000 0.886482 Ir\n0.735420 0.579909 0.401464 Ir\n0.079909 0.764580 0.901464 Ir\n0.420091 0.735420 0.598536 Ir\n0.000000 0.500000 0.613518 Ir\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Mg",
"Si",
"Ir"
],
"chemical_system": "Ir-Mg-Si",
"density": 5.488532344804214,
"density_atomic": 0.05262291234371027,
"volume": 1672.2753660082851,
"volume_molar": 11.443951867707288,
"formula_full": "Mg60 Si8 Ir20",
"formula_reduced": "Mg15Si2Ir5",
"formula_anonymous": "A2B5C15",
"energy": -347.30369503,
"energy_per_atom": -3.9466328980681813,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -347.30369503,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0012898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.299000Z",
"spacegroup": 86
},
{
"id": "mp-20172",
"created_at": "2022-09-04T14:45:42.594747Z",
"structure_string": "Er4 Mn4 Ge4\n1.0\n4.069017 0.000000 0.000000\n0.000000 7.001652 0.000000\n0.000000 0.000000 7.915131\nEr Mn Ge\n4 4 4\ndirect\n0.250000 0.525748 0.180133 Er\n0.750000 0.474252 0.819867 Er\n0.250000 0.025748 0.319867 Er\n0.750000 0.974252 0.680133 Er\n0.750000 0.367558 0.446399 Mn\n0.250000 0.132442 0.946399 Mn\n0.750000 0.867558 0.053601 Mn\n0.250000 0.632442 0.553601 Mn\n0.250000 0.274203 0.621485 Ge\n0.750000 0.225797 0.121485 Ge\n0.250000 0.774203 0.878515 Ge\n0.750000 0.725797 0.378515 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Er",
"Mn",
"Ge"
],
"chemical_system": "Er-Ge-Mn",
"density": 8.684463732384506,
"density_atomic": 0.05321488319719922,
"volume": 225.50082381147794,
"volume_molar": 11.316647520739,
"formula_full": "Er4 Mn4 Ge4",
"formula_reduced": "ErMnGe",
"formula_anonymous": "ABC",
"energy": -79.41342,
"energy_per_atom": -6.6177850000000005,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -79.41342,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 10.607707,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.673000Z",
"spacegroup": 62
}
]
}