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{
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{
"id": "mp-1044292",
"created_at": "2022-09-04T14:44:23.584866Z",
"structure_string": "Ca4 Mo12 O28\n1.0\n5.803966 0.000000 0.000000\n0.000000 11.351833 0.000000\n0.000000 0.000000 10.506624\nCa Mo O\n4 12 28\ndirect\n0.668272 0.750000 0.920412 Ca\n0.168272 0.250000 0.579588 Ca\n0.331728 0.250000 0.079588 Ca\n0.831728 0.750000 0.420412 Ca\n0.325933 0.017595 0.316914 Mo\n0.825933 0.982405 0.183086 Mo\n0.674067 0.517595 0.683086 Mo\n0.174067 0.482405 0.816914 Mo\n0.317384 0.750000 0.213360 Mo\n0.817384 0.250000 0.286640 Mo\n0.682616 0.250000 0.786640 Mo\n0.182616 0.750000 0.713360 Mo\n0.825933 0.517595 0.183086 Mo\n0.325933 0.482405 0.316914 Mo\n0.174067 0.017595 0.816914 Mo\n0.674067 0.982405 0.683086 Mo\n0.916856 0.113389 0.725614 O\n0.416856 0.886611 0.774386 O\n0.083144 0.613389 0.274386 O\n0.583144 0.386611 0.225614 O\n0.083144 0.886611 0.274386 O\n0.583144 0.113389 0.225614 O\n0.916856 0.386611 0.725614 O\n0.416856 0.613389 0.774386 O\n0.450426 0.122319 0.729122 O\n0.950426 0.877681 0.770878 O\n0.549574 0.622319 0.270878 O\n0.049574 0.377681 0.229122 O\n0.549574 0.877681 0.270878 O\n0.049574 0.122319 0.229122 O\n0.450426 0.377681 0.729122 O\n0.950426 0.622319 0.770878 O\n0.173232 0.750000 0.540090 O\n0.673232 0.250000 0.959910 O\n0.826768 0.250000 0.459910 O\n0.326768 0.750000 0.040090 O\n0.225911 0.412000 0.967909 O\n0.725911 0.588000 0.532091 O\n0.774089 0.912000 0.032091 O\n0.274089 0.087999 0.467909 O\n0.774089 0.588000 0.032091 O\n0.274089 0.412000 0.467909 O\n0.225911 0.087999 0.967909 O\n0.725911 0.912000 0.532091 O\n",
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"formula_full": "Ca4 Mo12 O28",
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"updated_at": "2021-11-28T01:36:40.259000Z",
"spacegroup": 62
},
{
"id": "mp-1182169",
"created_at": "2022-09-04T14:44:23.589966Z",
"structure_string": "Ba2 O12\n1.0\n3.171607 4.718920 0.000000\n-3.171607 4.718920 0.000000\n0.000000 0.371851 8.037776\nBa O\n2 12\ndirect\n0.227032 0.772968 0.750000 Ba\n0.772968 0.227032 0.250000 Ba\n0.789925 0.880127 0.534611 O\n0.119873 0.210075 0.965389 O\n0.210075 0.119873 0.465389 O\n0.880127 0.789925 0.034611 O\n0.661640 0.949497 0.672472 O\n0.050503 0.338360 0.827528 O\n0.338360 0.050503 0.327528 O\n0.949497 0.661640 0.172472 O\n0.605508 0.481843 0.542493 O\n0.518158 0.394492 0.957507 O\n0.394492 0.518158 0.457507 O\n0.481842 0.605508 0.042493 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Ba-O",
"density": 3.2206943573576816,
"density_atomic": 0.05818890149960893,
"volume": 240.59570878982979,
"volume_molar": 10.349294461316603,
"formula_full": "Ba2 O12",
"formula_reduced": "BaO6",
"formula_anonymous": "AB6",
"energy": -75.7886465,
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"updated_at": "2021-11-28T01:36:38.503000Z",
"spacegroup": 15
},
{
"id": "mp-1220958",
"created_at": "2022-09-04T14:44:23.621717Z",
"structure_string": "Na2 Th4 P6 O24\n1.0\n3.425971 8.788518 0.000000\n-3.425971 8.788518 0.000000\n0.000000 1.642643 8.088847\nNa Th P O\n2 4 6 24\ndirect\n0.390544 0.589533 0.869603 Na\n0.589533 0.390544 0.369603 Na\n0.067940 0.243537 0.469335 Th\n0.243537 0.067940 0.969335 Th\n0.945918 0.751705 0.541325 Th\n0.751705 0.945918 0.041325 Th\n0.774783 0.605229 0.818061 P\n0.605229 0.774783 0.318061 P\n0.899693 0.100577 0.747755 P\n0.100577 0.899693 0.247755 P\n0.224083 0.403198 0.193710 P\n0.403198 0.224083 0.693710 P\n0.822012 0.221998 0.576834 O\n0.221998 0.822012 0.076834 O\n0.173745 0.282398 0.174515 O\n0.282398 0.173745 0.674515 O\n0.813264 0.738321 0.832356 O\n0.738321 0.813264 0.332356 O\n0.095360 0.609414 0.084744 O\n0.609414 0.095360 0.584744 O\n0.156008 0.444010 0.382450 O\n0.444010 0.156008 0.882450 O\n0.910684 0.404204 0.932986 O\n0.404204 0.910684 0.432986 O\n0.459560 0.266386 0.163999 O\n0.266386 0.459560 0.663999 O\n0.729097 0.215700 0.892394 O\n0.215700 0.729097 0.392394 O\n0.977952 0.884142 0.760297 O\n0.884142 0.977952 0.260297 O\n0.541785 0.732421 0.845896 O\n0.732421 0.541785 0.345896 O\n0.088765 0.062914 0.759132 O\n0.062914 0.088765 0.259132 O\n0.856225 0.551094 0.631910 O\n0.551094 0.856225 0.131910 O\n",
"nsites": 36,
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"elements": [
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"Th",
"P",
"O"
],
"chemical_system": "Na-O-P-Th",
"density": 5.263434014676643,
"density_atomic": 0.0739071669964772,
"volume": 487.09755038663496,
"volume_molar": 8.148250034109745,
"formula_full": "Na2 Th4 P6 O24",
"formula_reduced": "NaTh2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -303.68690959,
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"spacegroup": 9
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{
"id": "mp-758048",
"created_at": "2022-09-04T14:44:23.599207Z",
"structure_string": "Li8 Ni8 P8 O32\n1.0\n10.063341 0.000000 0.000000\n0.000000 5.947697 0.000000\n0.000000 0.728814 9.999505\nLi Ni P O\n8 8 8 32\ndirect\n0.905576 0.861824 0.464457 Li\n0.594424 0.861824 0.964457 Li\n0.434314 0.636002 0.731463 Li\n0.065686 0.636002 0.231463 Li\n0.934314 0.363998 0.768537 Li\n0.565686 0.363998 0.268537 Li\n0.405576 0.138176 0.035543 Li\n0.094424 0.138176 0.535543 Li\n0.168471 0.882925 0.867898 Ni\n0.331529 0.882925 0.367898 Ni\n0.708661 0.618690 0.631244 Ni\n0.791339 0.618690 0.131244 Ni\n0.208661 0.381310 0.868756 Ni\n0.291339 0.381310 0.368756 Ni\n0.668471 0.117075 0.632102 Ni\n0.831529 0.117075 0.132102 Ni\n0.891350 0.857346 0.850898 P\n0.608650 0.857346 0.350898 P\n0.143948 0.628407 0.604231 P\n0.356052 0.628407 0.104231 P\n0.643948 0.371593 0.895769 P\n0.856052 0.371593 0.395769 P\n0.391350 0.142654 0.649102 P\n0.108650 0.142654 0.149102 P\n0.805815 0.875391 0.983376 O\n0.487178 0.939505 0.665922 O\n0.694185 0.875391 0.483376 O\n0.012822 0.939505 0.165922 O\n0.790795 0.863424 0.729529 O\n0.057763 0.835094 0.582962 O\n0.709205 0.863424 0.229529 O\n0.442237 0.835094 0.082962 O\n0.233346 0.651562 0.733801 O\n0.974238 0.641185 0.861967 O\n0.266654 0.651562 0.233801 O\n0.525762 0.641185 0.361967 O\n0.570535 0.595122 0.872458 O\n0.256293 0.621361 0.983785 O\n0.929465 0.595122 0.372458 O\n0.243707 0.621361 0.483785 O\n0.756293 0.378639 0.516215 O\n0.070535 0.404878 0.627542 O\n0.743707 0.378639 0.016215 O\n0.429465 0.404878 0.127542 O\n0.474238 0.358815 0.638033 O\n0.733346 0.348438 0.766199 O\n0.025762 0.358815 0.138033 O\n0.766654 0.348438 0.266199 O\n0.557763 0.164906 0.917038 O\n0.290795 0.136576 0.770471 O\n0.942237 0.164906 0.417038 O\n0.209205 0.136576 0.270471 O\n0.987178 0.060495 0.834078 O\n0.305815 0.124609 0.516624 O\n0.512822 0.060495 0.334078 O\n0.194185 0.124609 0.016624 O\n",
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"volume": 598.5074031737474,
"volume_molar": 6.436242549668532,
"formula_full": "Li8 Ni8 P8 O32",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -390.16513051,
"energy_per_atom": -6.967234473392857,
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"updated_at": "2021-11-28T01:36:43.115000Z",
"spacegroup": 14
},
{
"id": "mp-1112258",
"created_at": "2022-09-04T14:44:23.599774Z",
"structure_string": "K2 Rh1 Au1 F6\n1.0\n0.000000 4.412288 4.412288\n4.412288 0.000000 4.412288\n4.412288 4.412288 0.000000\nK Rh Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500000 Au\n0.769267 0.230733 0.230733 F\n0.230733 0.230733 0.769267 F\n0.230733 0.769267 0.769267 F\n0.230733 0.769267 0.230733 F\n0.769267 0.230733 0.769267 F\n0.769267 0.769267 0.230733 F\n",
"nsites": 10,
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"elements": [
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"Au",
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"density": 4.756032384140871,
"density_atomic": 0.058207433158253385,
"volume": 171.79936405737337,
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"formula_full": "K2 Rh1 Au1 F6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:36:37.508000Z",
"spacegroup": 225
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{
"id": "mp-637427",
"created_at": "2022-09-04T14:44:23.602290Z",
"structure_string": "Pr10 In20 Pd10\n1.0\n-7.187671 7.187671 4.783541\n7.187671 -7.187671 4.783541\n7.187671 7.187671 -4.783541\nPr In Pd\n10 20 10\ndirect\n0.987251 0.987251 0.000000 Pr\n0.382267 0.101683 0.719416 Pr\n0.072728 0.665923 0.000000 Pr\n0.457807 0.457807 0.000000 Pr\n0.382267 0.662851 0.280584 Pr\n0.665923 0.665923 0.593195 Pr\n0.662851 0.382267 0.280584 Pr\n0.072728 0.072728 0.406805 Pr\n0.665923 0.072728 0.000000 Pr\n0.101683 0.382267 0.719416 Pr\n0.979323 0.766372 0.505999 In\n0.713556 0.546071 0.832515 In\n0.766372 0.979323 0.505999 In\n0.079850 0.346774 0.000000 In\n0.346774 0.346774 0.266924 In\n0.859766 0.243033 0.383267 In\n0.476500 0.859766 0.616733 In\n0.473324 0.260373 0.494001 In\n0.859766 0.476500 0.616733 In\n0.346774 0.079850 0.000000 In\n0.546071 0.713556 0.832515 In\n0.243033 0.859766 0.383267 In\n0.260373 0.473324 0.494001 In\n0.881042 0.713556 0.167485 In\n0.713556 0.881042 0.167485 In\n0.766372 0.260373 0.787049 In\n0.979323 0.473324 0.212951 In\n0.079850 0.079850 0.733076 In\n0.473324 0.979323 0.212951 In\n0.260373 0.766372 0.787049 In\n0.023507 0.241589 0.218082 Pd\n0.805425 0.023507 0.781918 Pd\n0.612369 0.112369 0.500000 Pd\n0.023507 0.805425 0.781918 Pd\n0.112369 0.612369 0.500000 Pd\n0.371004 0.691158 0.000000 Pd\n0.691158 0.371004 0.000000 Pd\n0.241589 0.023507 0.218082 Pd\n0.371004 0.371004 0.679846 Pd\n0.691158 0.691158 0.320154 Pd\n",
"nsites": 40,
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"formula_full": "Pr10 In20 Pd10",
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"spacegroup": 107
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{
"id": "mp-1114112",
"created_at": "2022-09-04T14:44:23.606149Z",
"structure_string": "Rb2 Y1 Tl1 Br6\n1.0\n0.000000 5.993271 5.993271\n5.993271 0.000000 5.993271\n5.993271 5.993271 0.000000\nRb Y Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Tl\n0.766637 0.233363 0.233363 Br\n0.233363 0.233363 0.766637 Br\n0.233363 0.766637 0.766637 Br\n0.233363 0.766637 0.233363 Br\n0.766637 0.233363 0.766637 Br\n0.766637 0.766637 0.233363 Br\n",
"nsites": 10,
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"elements": [
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"Br"
],
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"density": 3.6394664761459565,
"density_atomic": 0.023226205108867373,
"volume": 430.5481654505052,
"volume_molar": 25.928216563027114,
"formula_full": "Rb2 Y1 Tl1 Br6",
"formula_reduced": "Rb2YTlBr6",
"formula_anonymous": "ABC2D6",
"energy": -40.10803251,
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{
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