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{
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{
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"structure_string": "Ni3 Sb1 N1\n1.0\n0.000000 0.000000 -3.918868\n-2.779721 -2.780002 0.000000\n-2.780486 2.780766 0.000000\nNi Sb N\n3 1 1\ndirect\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 N\n",
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{
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"structure_string": "Cr2 C12 N24 Cl6 O18\n1.0\n6.660924 -9.654651 0.000000\n6.660924 9.654651 0.000000\n-7.332971 0.000000 9.154656\nCr C N Cl O\n2 12 24 6 18\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.029446 0.837857 0.765273 C\n0.765273 0.029446 0.837857 C\n0.837857 0.765273 0.029446 C\n0.970554 0.162143 0.234727 C\n0.234727 0.970554 0.162143 C\n0.162143 0.234727 0.970554 C\n0.519171 0.329198 0.264359 C\n0.264359 0.519171 0.329198 C\n0.329198 0.264359 0.519171 C\n0.480829 0.670802 0.735641 C\n0.735641 0.480829 0.670802 C\n0.670802 0.735641 0.480829 C\n0.063549 0.774266 0.674445 N\n0.674445 0.063549 0.774266 N\n0.774266 0.674445 0.063549 N\n0.936451 0.225734 0.325555 N\n0.325555 0.936451 0.225734 N\n0.225734 0.325555 0.936451 N\n0.050449 0.894540 0.687446 N\n0.687446 0.050449 0.894540 N\n0.894540 0.687446 0.050449 N\n0.949551 0.105460 0.312554 N\n0.312554 0.949551 0.105460 N\n0.105460 0.312554 0.949551 N\n0.543535 0.260627 0.165718 N\n0.165718 0.543535 0.260627 N\n0.260627 0.165718 0.543535 N\n0.456465 0.739373 0.834282 N\n0.834282 0.456465 0.739373 N\n0.739373 0.834282 0.456465 N\n0.531678 0.381670 0.181311 N\n0.181311 0.531678 0.381670 N\n0.381670 0.181311 0.531678 N\n0.468322 0.618330 0.818689 N\n0.818689 0.468322 0.618330 N\n0.618330 0.818689 0.468322 N\n0.831588 0.165212 0.557480 Cl\n0.557480 0.831588 0.165212 Cl\n0.165212 0.557480 0.831588 Cl\n0.168412 0.834788 0.442520 Cl\n0.442520 0.168412 0.834788 Cl\n0.834788 0.442520 0.168412 Cl\n0.998298 0.837897 0.856703 O\n0.856703 0.998298 0.837897 O\n0.837897 0.856703 0.998298 O\n0.001702 0.162103 0.143297 O\n0.143297 0.001702 0.162103 O\n0.162103 0.143297 0.001702 O\n0.496742 0.333646 0.361629 O\n0.361629 0.496742 0.333646 O\n0.333646 0.361629 0.496742 O\n0.503258 0.666354 0.638371 O\n0.638371 0.503258 0.666354 O\n0.666354 0.638371 0.503258 O\n0.914160 0.581049 0.325342 O\n0.325342 0.914160 0.581049 O\n0.581049 0.325342 0.914160 O\n0.085840 0.418951 0.674658 O\n0.674658 0.085840 0.418951 O\n0.418951 0.674658 0.085840 O\n",
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"density": 1.5301400740326498,
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"volume": 1177.4516514474326,
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"formula_full": "Cr2 C12 N24 Cl6 O18",
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{
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"structure_string": "Al2 Cu1\n1.0\n0.000000 2.884555 2.884555\n2.884555 0.000000 2.884555\n2.884555 2.884555 0.000000\nAl Cu\n2 1\ndirect\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.750000 Al\n0.000000 0.000000 0.000000 Cu\n",
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{
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"structure_string": "Si12 Ni12 O48\n1.0\n-5.788234 5.788234 5.788234\n5.788234 -5.788234 5.788234\n5.788234 5.788234 -5.788234\nSi Ni O\n12 12 48\ndirect\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\n0.875000 0.625000 0.250000 Ni\n0.625000 0.250000 0.875000 Ni\n0.875000 0.750000 0.625000 Ni\n0.750000 0.625000 0.875000 Ni\n0.250000 0.875000 0.625000 Ni\n0.625000 0.875000 0.750000 Ni\n0.125000 0.375000 0.750000 Ni\n0.375000 0.750000 0.125000 Ni\n0.125000 0.250000 0.375000 Ni\n0.250000 0.375000 0.125000 Ni\n0.750000 0.125000 0.375000 Ni\n0.375000 0.125000 0.250000 Ni\n0.467068 0.368730 0.270813 O\n0.303745 0.901662 0.032932 O\n0.598338 0.902083 0.131270 O\n0.597917 0.196255 0.229187 O\n0.131270 0.032932 0.229187 O\n0.196255 0.229187 0.597917 O\n0.196255 0.467068 0.598338 O\n0.229187 0.597917 0.196255 O\n0.368730 0.597917 0.901662 O\n0.902083 0.270813 0.303745 O\n0.270813 0.303745 0.902083 O\n0.229187 0.131270 0.032932 O\n0.467068 0.598338 0.196255 O\n0.901662 0.368730 0.597917 O\n0.032932 0.229187 0.131270 O\n0.598338 0.196255 0.467068 O\n0.597917 0.901662 0.368730 O\n0.032932 0.303745 0.901662 O\n0.902083 0.131270 0.598338 O\n0.631270 0.402083 0.098338 O\n0.368730 0.270813 0.467068 O\n0.270813 0.467068 0.368730 O\n0.901662 0.032932 0.303745 O\n0.303745 0.902083 0.270813 O\n0.532932 0.631270 0.729187 O\n0.696255 0.098338 0.967068 O\n0.401662 0.097917 0.868730 O\n0.402083 0.803745 0.770813 O\n0.868730 0.967068 0.770813 O\n0.803745 0.770813 0.402083 O\n0.803745 0.532932 0.401662 O\n0.770813 0.402083 0.803745 O\n0.696255 0.097917 0.729187 O\n0.098338 0.967068 0.696255 O\n0.729187 0.532932 0.631270 O\n0.631270 0.729187 0.532932 O\n0.868730 0.401662 0.097917 O\n0.097917 0.868730 0.401662 O\n0.967068 0.696255 0.098338 O\n0.402083 0.098338 0.631270 O\n0.401662 0.803745 0.532932 O\n0.967068 0.770813 0.868730 O\n0.098338 0.631270 0.402083 O\n0.532932 0.401662 0.803745 O\n0.770813 0.868730 0.967068 O\n0.729187 0.696255 0.097917 O\n0.097917 0.729187 0.696255 O\n0.131270 0.598338 0.902083 O\n",
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{
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{
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{
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"structure_string": "Mg2 Ti4 O8\n1.0\n-2.945184 3.055960 4.322728\n2.945184 -3.055960 4.322728\n2.945184 3.055960 -4.322728\nMg Ti O\n2 4 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.129052 0.879052 0.250000 Ti\n0.870948 0.120948 0.750000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.739547 0.248352 0.008805 O\n0.750148 0.252601 0.497547 O\n0.739547 0.730743 0.491195 O\n0.255054 0.252601 0.002453 O\n0.744946 0.747399 0.997547 O\n0.249852 0.747399 0.502453 O\n0.260453 0.269257 0.508805 O\n0.260453 0.751648 0.991195 O\n",
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"structure_string": "Li3 V6 O3 F15\n1.0\n1.457539 -5.333263 -0.060140\n-3.051077 -1.402980 -6.893595\n8.890508 -0.016856 0.044480\nLi V O F\n3 6 3 15\ndirect\n0.425491 0.724422 0.005351 Li\n0.902935 0.463725 0.348001 Li\n0.437110 0.209420 0.983407 Li\n0.006206 0.002292 0.009132 V\n0.355455 0.666986 0.342704 V\n0.324896 0.148766 0.325402 V\n0.665492 0.825851 0.655096 V\n0.644927 0.330758 0.673771 V\n0.018786 0.494630 0.985545 V\n0.228541 0.020017 0.136461 O\n0.570659 0.681794 0.469521 O\n0.370228 0.382738 0.873559 O\n0.104744 0.656851 0.202704 F\n0.630203 0.627154 0.116982 F\n0.283157 0.954557 0.417377 F\n0.950957 0.305219 0.097227 F\n0.367118 0.368889 0.240060 F\n0.033874 0.681997 0.525555 F\n0.695939 0.034606 0.204326 F\n0.428702 0.321674 0.526580 F\n0.305452 0.983544 0.809208 F\n0.948368 0.300858 0.461580 F\n0.617442 0.632081 0.762143 F\n0.747545 0.003008 0.878762 F\n0.715075 0.041357 0.587197 F\n0.057940 0.711716 0.915354 F\n0.904592 0.333883 0.790291 F\n",
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"elements": [
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],
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"density": 3.368043358141991,
"density_atomic": 0.08304489470370509,
"volume": 325.1253445059204,
"volume_molar": 7.251668849104242,
"formula_full": "Li3 V6 O3 F15",
"formula_reduced": "LiV2OF5",
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"updated_at": "2021-11-28T01:34:50.567000Z",
"spacegroup": 1
},
{
"id": "mp-1214939",
"created_at": "2022-09-04T14:40:04.744885Z",
"structure_string": "Al4 Fe6 O18\n1.0\n4.784063 2.699238 0.000000\n-4.784063 2.699238 0.000000\n0.000000 0.587729 15.066403\nAl Fe O\n4 6 18\ndirect\n0.666683 0.994356 0.191627 Al\n0.333317 0.005644 0.808373 Al\n0.005644 0.333317 0.808373 Al\n0.994356 0.666683 0.191627 Al\n0.661050 0.338950 0.000000 Fe\n0.338950 0.661050 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.666663 0.333337 0.500000 Fe\n0.333337 0.666663 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.673290 0.673290 0.559080 O\n0.326710 0.326710 0.440920 O\n0.660122 0.993361 0.441042 O\n0.339878 0.006639 0.558958 O\n0.006639 0.339878 0.558958 O\n0.993361 0.660122 0.441042 O\n0.829670 0.829670 0.233969 O\n0.170330 0.170330 0.766031 O\n0.326363 0.824687 0.232508 O\n0.673637 0.175313 0.767492 O\n0.175313 0.673637 0.767492 O\n0.824687 0.326363 0.232508 O\n0.662199 0.997849 0.068976 O\n0.337801 0.002151 0.931024 O\n0.002151 0.337801 0.931024 O\n0.997849 0.662199 0.068976 O\n0.312903 0.312903 0.060103 O\n0.687097 0.687097 0.939897 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Al-Fe-O",
"density": 3.119465079068083,
"density_atomic": 0.07195821577998586,
"volume": 389.1147063124902,
"volume_molar": 8.36894118999956,
"formula_full": "Al4 Fe6 O18",
"formula_reduced": "Al2(FeO3)3",
"formula_anonymous": "A2B3C9",
"energy": -206.72959487000003,
"energy_per_atom": -7.383199816785715,
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"updated_at": "2021-11-28T01:34:48.459000Z",
"spacegroup": 12
},
{
"id": "mp-759744",
"created_at": "2022-09-04T14:40:04.777150Z",
"structure_string": "Mn8 Fe8 O24\n1.0\n8.243295 0.000000 0.000000\n-2.761052 7.786555 0.000000\n-2.634566 -3.840355 6.830324\nMn Fe O\n8 8 24\ndirect\n0.006959 0.005022 0.503575 Mn\n0.250784 0.031347 0.279459 Mn\n0.030545 0.280352 0.250814 Mn\n0.780185 0.749973 0.030413 Mn\n0.279617 0.746714 0.533029 Mn\n0.499747 0.500648 0.492655 Mn\n0.742307 0.465849 0.209436 Mn\n0.496888 0.997988 0.998742 Mn\n0.464518 0.211108 0.749225 Fe\n0.252809 0.541265 0.794002 Fe\n0.999018 0.496483 0.002040 Fe\n0.713040 0.252945 0.462257 Fe\n0.207712 0.249475 0.957754 Fe\n0.965638 0.716463 0.754493 Fe\n0.540005 0.786615 0.250468 Fe\n0.749249 0.960220 0.709376 Fe\n0.044980 0.776811 0.048961 O\n0.494656 0.272922 0.524198 O\n0.742044 0.742484 0.785832 O\n0.054533 0.540771 0.275955 O\n0.225033 0.945699 0.497939 O\n0.440029 0.205079 0.005084 O\n0.732405 0.447229 0.962272 O\n0.234934 0.788000 0.803022 O\n0.014030 0.056492 0.291127 O\n0.539373 0.978551 0.776049 O\n0.288071 0.519872 0.563317 O\n0.756990 0.718359 0.253938 O\n0.453934 0.992336 0.223210 O\n0.741100 0.511497 0.458155 O\n0.234021 0.286123 0.737512 O\n0.764179 0.222079 0.221275 O\n0.999485 0.950464 0.714610 O\n0.275963 0.549529 0.052148 O\n0.547930 0.780067 0.000021 O\n0.253538 0.274762 0.215906 O\n0.769335 0.047280 0.497711 O\n0.955103 0.457059 0.725141 O\n0.516345 0.723284 0.453693 O\n0.942969 0.220787 0.935190 O\n",
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],
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"density": 4.811170906761292,
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"volume": 438.4171179541389,
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"formula_full": "Mn8 Fe8 O24",
"formula_reduced": "MnFeO3",
"formula_anonymous": "ABC3",
"energy": -331.56427613,
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"updated_at": "2021-11-28T01:34:46.699000Z",
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}
]
}