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{
"id": "mp-23995",
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"structure_string": "Al4 P6 H6 O18\n1.0\n3.991350 -6.913222 0.000000\n3.991350 6.913222 0.000000\n0.000000 0.000000 7.181660\nAl P H O\n4 6 6 18\ndirect\n0.333333 0.666667 0.945378 Al\n0.666667 0.333333 0.445378 Al\n0.666667 0.333333 0.054622 Al\n0.333333 0.666667 0.554622 Al\n0.362793 0.049367 0.750000 P\n0.049367 0.686574 0.250000 P\n0.686574 0.637207 0.750000 P\n0.313426 0.362793 0.250000 P\n0.637207 0.950633 0.250000 P\n0.950633 0.313426 0.750000 P\n0.823123 0.835431 0.750000 H\n0.987692 0.823123 0.250000 H\n0.835431 0.012308 0.250000 H\n0.164569 0.987692 0.750000 H\n0.012308 0.176877 0.750000 H\n0.176877 0.164569 0.250000 H\n0.138239 0.516743 0.750000 O\n0.621495 0.138239 0.250000 O\n0.516743 0.378505 0.250000 O\n0.483257 0.621495 0.750000 O\n0.163922 0.718634 0.071291 O\n0.445288 0.163922 0.571291 O\n0.718634 0.554712 0.571291 O\n0.281366 0.445288 0.071291 O\n0.554712 0.836078 0.071291 O\n0.836078 0.281366 0.571291 O\n0.836078 0.281366 0.928709 O\n0.554712 0.836078 0.428709 O\n0.281366 0.445288 0.428709 O\n0.718634 0.554712 0.928709 O\n0.445288 0.163922 0.928709 O\n0.163922 0.718634 0.428709 O\n0.861761 0.483257 0.250000 O\n0.378505 0.861761 0.750000 O\n",
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"formula_full": "Al4 P6 H6 O18",
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"spacegroup": 176
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{
"id": "mp-1227161",
"created_at": "2022-09-04T14:40:17.609809Z",
"structure_string": "Ca1 Pr3 Fe4 O12\n1.0\n7.834603 0.000000 0.000000\n0.000000 5.508775 0.000000\n0.000000 0.012039 5.602767\nCa Pr Fe O\n1 3 4 12\ndirect\n0.000000 0.491655 0.456732 Ca\n0.000000 0.010691 0.953444 Pr\n0.500000 0.510988 0.546249 Pr\n0.500000 0.990286 0.046955 Pr\n0.246055 0.499604 0.001921 Fe\n0.754482 0.001049 0.499260 Fe\n0.753945 0.499604 0.001921 Fe\n0.245518 0.001049 0.499260 Fe\n0.212284 0.203800 0.203984 O\n0.793389 0.291503 0.708022 O\n0.706622 0.790596 0.790437 O\n0.296984 0.712250 0.288251 O\n0.293378 0.790596 0.790437 O\n0.703016 0.712250 0.288251 O\n0.787716 0.203800 0.203984 O\n0.206611 0.291503 0.708022 O\n0.000000 0.581150 0.027379 O\n0.000000 0.914460 0.522493 O\n0.500000 0.422047 0.980133 O\n0.500000 0.081117 0.482865 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Ca-Fe-O-Pr",
"density": 6.030522715829368,
"density_atomic": 0.08270950176693893,
"volume": 241.81018592466606,
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"formula_full": "Ca1 Pr3 Fe4 O12",
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"spacegroup": 6
},
{
"id": "mp-1027845",
"created_at": "2022-09-04T14:40:17.611008Z",
"structure_string": "Mg14 Zr1 Si1\n1.0\n6.358473 0.115255 0.000000\n-3.079423 5.333716 0.000000\n0.000000 0.000000 10.206017\nMg Zr Si\n14 1 1\ndirect\n0.166533 0.333266 0.625000 Mg\n0.164989 0.832494 0.625000 Mg\n0.664676 0.329781 0.125000 Mg\n0.665219 0.333881 0.625000 Mg\n0.664676 0.834894 0.125000 Mg\n0.665219 0.831337 0.625000 Mg\n0.332559 0.164601 0.371983 Mg\n0.332559 0.164601 0.878017 Mg\n0.332559 0.667959 0.371983 Mg\n0.332559 0.667959 0.878017 Mg\n0.836854 0.168428 0.376571 Mg\n0.836854 0.168428 0.873429 Mg\n0.838588 0.669294 0.370008 Mg\n0.838588 0.669294 0.879992 Mg\n0.159507 0.329753 0.125000 Zr\n0.168063 0.834031 0.125000 Si\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Mg-Si-Zr",
"density": 2.181973088759595,
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"volume": 349.752120175015,
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"formula_full": "Mg14 Zr1 Si1",
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"updated_at": "2021-11-28T01:34:59.104000Z",
"spacegroup": 38
},
{
"id": "mp-753490",
"created_at": "2022-09-04T14:40:17.614486Z",
"structure_string": "Ti2 Cu2 Ge2\n1.0\n1.888255 -4.568859 0.000000\n1.888255 4.568859 0.000000\n0.000000 0.000000 5.135966\nTi Cu Ge\n2 2 2\ndirect\n0.700149 0.299851 0.250000 Ti\n0.299851 0.700149 0.750000 Ti\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.392877 0.607123 0.250000 Ge\n0.607123 0.392877 0.750000 Ge\n",
"nsites": 6,
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"volume": 88.61771233431637,
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"formula_full": "Ti2 Cu2 Ge2",
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"updated_at": "2021-11-28T01:34:49.919000Z",
"spacegroup": 63
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{
"id": "mp-1233341",
"created_at": "2022-09-04T14:40:17.616622Z",
"structure_string": "Tb4 Mg1 Al2 Fe2 O12\n1.0\n5.429365 0.054203 -0.185631\n0.047288 5.826823 0.232511\n-0.286318 0.310988 8.345332\nTb Mg Al Fe O\n4 1 2 2 12\ndirect\n0.520395 0.628738 0.280439 Tb\n0.932481 0.117920 0.293557 Tb\n0.477043 0.406411 0.730641 Tb\n0.050611 0.917595 0.720221 Tb\n0.383133 0.219684 0.115149 Mg\n0.970010 0.507735 0.546816 Al\n0.530465 0.900230 0.917861 Al\n0.969325 0.547311 0.007075 Fe\n0.487280 0.007679 0.506721 Fe\n0.328807 0.978677 0.281263 O\n0.173087 0.440276 0.210500 O\n0.656247 0.016835 0.738639 O\n0.872535 0.537377 0.757734 O\n0.745638 0.855085 0.085751 O\n0.704420 0.348238 0.464090 O\n0.164875 0.224439 0.561011 O\n0.329342 0.668052 0.895989 O\n0.294231 0.127232 0.904535 O\n0.265183 0.671184 0.561980 O\n0.813087 0.801909 0.458933 O\n0.694306 0.363105 0.121810 O\n",
"nsites": 21,
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"elements": [
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"Al",
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],
"chemical_system": "Al-Fe-Mg-O-Tb",
"density": 6.418396365390928,
"density_atomic": 0.0797622362912445,
"volume": 263.28248775925016,
"volume_molar": 7.550115242519912,
"formula_full": "Tb4 Mg1 Al2 Fe2 O12",
"formula_reduced": "Tb4MgAl2(FeO6)2",
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"energy": -170.07532987999997,
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{
"id": "mp-21884",
"created_at": "2022-09-04T14:40:17.619089Z",
"structure_string": "Eu1 Ga4\n1.0\n-2.228714 2.228714 5.357545\n2.228714 -2.228714 5.357545\n2.228714 2.228714 -5.357545\nEu Ga\n1 4\ndirect\n0.000000 0.000000 0.000000 Eu\n0.617088 0.617088 0.000000 Ga\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n0.382912 0.382912 0.000000 Ga\n",
"nsites": 5,
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"elements": [
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"density": 6.721198804831672,
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"volume": 106.44726347994518,
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"formula_full": "Eu1 Ga4",
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"energy": -24.63986528,
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"updated_at": "2021-11-28T01:34:53.802000Z",
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{
"id": "mp-759771",
"created_at": "2022-09-04T14:40:17.619712Z",
"structure_string": "Li2 Ni2 P6 O18\n1.0\n6.792980 0.000000 0.000000\n0.792339 7.062097 0.000000\n1.453783 0.621482 7.056047\nLi Ni P O\n2 2 6 18\ndirect\n0.914183 0.724204 0.870915 Li\n0.085817 0.275796 0.129085 Li\n0.438606 0.837685 0.852293 Ni\n0.561394 0.162315 0.147707 Ni\n0.763797 0.849906 0.453251 P\n0.143489 0.706417 0.221185 P\n0.575566 0.620373 0.220823 P\n0.424434 0.379627 0.779177 P\n0.856511 0.293583 0.778815 P\n0.236203 0.150094 0.546749 P\n0.281092 0.970727 0.665244 O\n0.710905 0.845810 0.666433 O\n0.188543 0.865640 0.066554 O\n0.622702 0.767582 0.051905 O\n0.002521 0.789818 0.408624 O\n0.668054 0.673054 0.392924 O\n0.340474 0.645208 0.313924 O\n0.361678 0.583342 0.810929 O\n0.944938 0.461759 0.823716 O\n0.055062 0.538241 0.176284 O\n0.638322 0.416658 0.189071 O\n0.659526 0.354792 0.686076 O\n0.331946 0.326946 0.607076 O\n0.997479 0.210182 0.591376 O\n0.377298 0.232418 0.948095 O\n0.811457 0.134360 0.933446 O\n0.289095 0.154190 0.333567 O\n0.718908 0.029273 0.334756 O\n",
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"formula_full": "Li2 Ni2 P6 O18",
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{
"id": "mp-6661",
"created_at": "2022-09-04T14:40:17.621041Z",
"structure_string": "Ba2 Ti2 Si6 O18\n1.0\n3.362088 -5.823307 0.000000\n3.362088 5.823307 0.000000\n0.000000 0.000000 9.899976\nBa Ti Si O\n2 2 6 18\ndirect\n0.666667 0.333333 0.500000 Ba\n0.666667 0.333333 0.000000 Ba\n0.333333 0.666667 0.500000 Ti\n0.333333 0.666667 0.000000 Ti\n0.217844 0.929115 0.250000 Si\n0.217844 0.288728 0.750000 Si\n0.711272 0.929115 0.750000 Si\n0.711272 0.782156 0.250000 Si\n0.070885 0.288728 0.250000 Si\n0.070885 0.782156 0.750000 Si\n0.088235 0.658442 0.613088 O\n0.341558 0.911765 0.386912 O\n0.570208 0.911765 0.613088 O\n0.341558 0.429792 0.886912 O\n0.570208 0.911765 0.886912 O\n0.088235 0.658442 0.886912 O\n0.570208 0.658442 0.113088 O\n0.088235 0.429792 0.113088 O\n0.254431 0.192781 0.250000 O\n0.938351 0.745569 0.250000 O\n0.807219 0.061649 0.250000 O\n0.807219 0.745569 0.750000 O\n0.570208 0.658442 0.386912 O\n0.254431 0.061649 0.750000 O\n0.938351 0.192781 0.750000 O\n0.088235 0.429792 0.386912 O\n0.341558 0.911765 0.113088 O\n0.341558 0.429792 0.613088 O\n",
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"volume": 387.65277781672876,
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"formula_full": "Ba2 Ti2 Si6 O18",
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{
"id": "mp-1183927",
"created_at": "2022-09-04T14:40:17.623153Z",
"structure_string": "Cs1 Ac3\n1.0\n5.804523 0.000000 0.000000\n0.000000 5.804523 0.000000\n0.000000 0.000000 5.804523\nCs Ac\n1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.500000 0.500000 Ac\n0.500000 0.000000 0.500000 Ac\n0.500000 0.500000 0.000000 Ac\n",
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{
"id": "mp-4086",
"created_at": "2022-09-04T14:40:17.624391Z",
"structure_string": "La4 Sn4 O14\n1.0\n0.000000 5.410233 5.410233\n5.410233 0.000000 5.410233\n5.410233 5.410233 0.000000\nLa Sn O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 La\n0.125000 0.625000 0.125000 La\n0.625000 0.125000 0.125000 La\n0.125000 0.125000 0.125000 La\n0.625000 0.625000 0.125000 Sn\n0.625000 0.125000 0.625000 Sn\n0.125000 0.625000 0.625000 Sn\n0.625000 0.625000 0.625000 Sn\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.543163 0.956837 0.543163 O\n0.293163 0.706837 0.293163 O\n0.543163 0.543163 0.956837 O\n0.956837 0.543163 0.543163 O\n0.543163 0.956837 0.956837 O\n0.956837 0.956837 0.543163 O\n0.956837 0.543163 0.956837 O\n0.706837 0.293163 0.293163 O\n0.293163 0.706837 0.706837 O\n0.706837 0.293163 0.706837 O\n0.293163 0.293163 0.706837 O\n0.706837 0.706837 0.293163 O\n",
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{
"id": "mp-781861",
"created_at": "2022-09-04T14:40:17.627865Z",
"structure_string": "Nb8 Cd4 O24\n1.0\n5.230631 0.000000 0.000000\n0.000000 5.961911 0.000000\n0.000000 0.000000 15.046880\nNb Cd O\n8 4 24\ndirect\n0.290680 0.318470 0.165119 Nb\n0.790680 0.681530 0.165119 Nb\n0.790680 0.181530 0.334881 Nb\n0.290680 0.818470 0.334881 Nb\n0.709320 0.181530 0.665119 Nb\n0.209320 0.818470 0.665119 Nb\n0.209320 0.318470 0.834881 Nb\n0.709320 0.681530 0.834881 Nb\n0.750000 0.201765 0.000000 Cd\n0.250000 0.798235 0.000000 Cd\n0.250000 0.298235 0.500000 Cd\n0.750000 0.701765 0.500000 Cd\n0.411129 0.109295 0.086980 O\n0.911129 0.890705 0.086980 O\n0.982632 0.412839 0.101502 O\n0.482632 0.587161 0.101502 O\n0.620581 0.363596 0.242963 O\n0.120581 0.636404 0.242963 O\n0.120581 0.136404 0.257037 O\n0.620581 0.863596 0.257037 O\n0.482632 0.087161 0.398498 O\n0.982632 0.912839 0.398498 O\n0.911129 0.390705 0.413020 O\n0.411129 0.609295 0.413020 O\n0.588871 0.390705 0.586980 O\n0.088871 0.609295 0.586980 O\n0.017368 0.087161 0.601502 O\n0.517368 0.912839 0.601502 O\n0.379419 0.136404 0.742963 O\n0.879419 0.863596 0.742963 O\n0.879419 0.363596 0.757037 O\n0.379419 0.636404 0.757037 O\n0.517368 0.412839 0.898498 O\n0.017368 0.587161 0.898498 O\n0.088871 0.109295 0.913020 O\n0.588871 0.890705 0.913020 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Nb",
"Cd",
"O"
],
"chemical_system": "Cd-Nb-O",
"density": 5.580355788581985,
"density_atomic": 0.07672139155745215,
"volume": 469.23027944614,
"volume_molar": 7.849363310218861,
"formula_full": "Nb8 Cd4 O24",
"formula_reduced": "Nb2CdO6",
"formula_anonymous": "AB2C6",
"energy": -301.05119043,
"energy_per_atom": -8.362533067500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.56319043,
"band_gap": 3.4237,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000864,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.587000Z",
"spacegroup": 60
},
{
"id": "mp-1176697",
"created_at": "2022-09-04T14:40:17.629367Z",
"structure_string": "Li2 Fe2 P2 C2 O14\n1.0\n5.146124 0.000000 0.000000\n0.328751 6.311841 0.000000\n0.403377 0.446236 8.853743\nLi Fe P C O\n2 2 2 2 14\ndirect\n0.301354 0.531595 0.273450 Li\n0.698646 0.468405 0.726550 Li\n0.791347 0.754884 0.146478 Fe\n0.208653 0.245116 0.853522 Fe\n0.690069 0.258460 0.072982 P\n0.309931 0.741540 0.927018 P\n0.729560 0.728489 0.435748 C\n0.270440 0.271511 0.564252 C\n0.528741 0.764324 0.353786 O\n0.950247 0.707697 0.360007 O\n0.284577 0.284298 0.422085 O\n0.676507 0.448377 0.177153 O\n0.814548 0.061682 0.155073 O\n0.149016 0.681457 0.076042 O\n0.407319 0.217407 0.031589 O\n0.592681 0.782593 0.968411 O\n0.850984 0.318543 0.923958 O\n0.323493 0.551623 0.822847 O\n0.185452 0.938318 0.844927 O\n0.715423 0.715702 0.577915 O\n0.471259 0.235676 0.646214 O\n0.049753 0.292303 0.639993 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.5148175432880446,
"density_atomic": 0.07649965429582847,
"volume": 287.58299893650184,
"volume_molar": 7.872114998993384,
"formula_full": "Li2 Fe2 P2 C2 O14",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -165.06331626,
"energy_per_atom": -7.502878011818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.93331626,
"band_gap": 0.0259,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.000333,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.015000Z",
"spacegroup": 2
}
]
}