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{
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"results": [
{
"id": "mp-1200711",
"created_at": "2022-09-04T14:43:08.071733Z",
"structure_string": "Sb8 H32 C12 S4 Cl24 O20\n1.0\n33.277729 0.000000 0.000000\n0.000000 6.553866 0.000000\n0.000000 3.296596 8.412322\nSb H C S Cl O\n8 32 12 4 24 20\ndirect\n0.105245 0.466644 0.418029 Sb\n0.605245 0.533356 0.081971 Sb\n0.894755 0.533356 0.581971 Sb\n0.394755 0.466644 0.918029 Sb\n0.170372 0.339025 0.699696 Sb\n0.670372 0.660975 0.800304 Sb\n0.829628 0.660975 0.300304 Sb\n0.329628 0.339025 0.199696 Sb\n0.085730 0.757040 0.750988 H\n0.585730 0.242960 0.749012 H\n0.914270 0.242960 0.249012 H\n0.414270 0.757040 0.250988 H\n0.076471 0.742347 0.950064 H\n0.576471 0.257653 0.549936 H\n0.923529 0.257653 0.049936 H\n0.423529 0.742347 0.450064 H\n0.003545 0.831872 0.888104 H\n0.503545 0.168128 0.611896 H\n0.996455 0.168128 0.111896 H\n0.496455 0.831872 0.388104 H\n0.017569 0.608822 0.830579 H\n0.517569 0.391178 0.669421 H\n0.982431 0.391178 0.169421 H\n0.482431 0.608822 0.330579 H\n0.011731 0.873741 0.683452 H\n0.511731 0.126259 0.816548 H\n0.988269 0.126259 0.316548 H\n0.488269 0.873741 0.183452 H\n0.194504 0.331231 0.295140 H\n0.694504 0.668769 0.204860 H\n0.805496 0.668769 0.704860 H\n0.305496 0.331231 0.795140 H\n0.167770 0.072410 0.358618 H\n0.667770 0.927590 0.141382 H\n0.832230 0.927590 0.641382 H\n0.332230 0.072410 0.858618 H\n0.209418 0.109065 0.472457 H\n0.709418 0.890935 0.027543 H\n0.790582 0.890935 0.527543 H\n0.290582 0.109065 0.972457 H\n0.183898 0.190239 0.397142 C\n0.683898 0.809761 0.102858 C\n0.816102 0.809761 0.602858 C\n0.316102 0.190239 0.897142 C\n0.066685 0.818105 0.825306 C\n0.566685 0.181895 0.674694 C\n0.933315 0.181895 0.174694 C\n0.433315 0.818105 0.325306 C\n0.022086 0.784245 0.805461 C\n0.522086 0.215755 0.694539 C\n0.977914 0.215755 0.194539 C\n0.477914 0.784245 0.305461 C\n0.079742 0.100404 0.773981 S\n0.579743 0.899596 0.726019 S\n0.920258 0.899596 0.226019 S\n0.420258 0.100404 0.273981 S\n0.142812 0.738134 0.220972 Cl\n0.642812 0.261866 0.279028 Cl\n0.857188 0.261866 0.779028 Cl\n0.357188 0.738134 0.720972 Cl\n0.086883 0.286248 0.246209 Cl\n0.586883 0.713752 0.253791 Cl\n0.913117 0.713752 0.753791 Cl\n0.413117 0.286248 0.746209 Cl\n0.047247 0.678869 0.386739 Cl\n0.547247 0.321131 0.113261 Cl\n0.952753 0.321131 0.613261 Cl\n0.452753 0.678869 0.886739 Cl\n0.222720 0.578059 0.566016 Cl\n0.722720 0.421941 0.933984 Cl\n0.777280 0.421941 0.433984 Cl\n0.277280 0.578059 0.066016 Cl\n0.170783 0.437567 0.923273 Cl\n0.670783 0.562433 0.576727 Cl\n0.829217 0.562433 0.076727 Cl\n0.329217 0.437567 0.423273 Cl\n0.213270 0.033204 0.797710 Cl\n0.713270 0.966796 0.702290 Cl\n0.786730 0.966796 0.202290 Cl\n0.286730 0.033204 0.297710 Cl\n0.125314 0.539744 0.599533 O\n0.625314 0.460256 0.900467 O\n0.874686 0.460256 0.400467 O\n0.374686 0.539744 0.099533 O\n0.124596 0.095054 0.809935 O\n0.624596 0.904946 0.690065 O\n0.875404 0.904946 0.190065 O\n0.375404 0.095054 0.309935 O\n0.073925 0.198920 0.594342 O\n0.573925 0.801080 0.905658 O\n0.926075 0.801080 0.405658 O\n0.426075 0.198920 0.094342 O\n0.156723 0.261770 0.494796 O\n0.656723 0.738230 0.005204 O\n0.843277 0.738230 0.505204 O\n0.343277 0.261770 0.994796 O\n0.055541 0.199262 0.861472 O\n0.555541 0.800738 0.638528 O\n0.944459 0.800738 0.138528 O\n0.444459 0.199262 0.361472 O\n",
"nsites": 100,
"nelements": 6,
"elements": [
"Sb",
"H",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-S-Sb",
"density": 2.2170426020284206,
"density_atomic": 0.0545045644878459,
"volume": 1834.7087246665228,
"volume_molar": 11.048874193541884,
"formula_full": "Sb8 H32 C12 S4 Cl24 O20",
"formula_reduced": "Sb2H8C3SCl6O5",
"formula_anonymous": "AB2C3D5E6F8",
"energy": -504.54991934,
"energy_per_atom": -5.0454991933999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -476.07391934,
"band_gap": 2.5541,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0086544,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.682000Z",
"spacegroup": 14
},
{
"id": "mp-1199480",
"created_at": "2022-09-04T14:43:15.891091Z",
"structure_string": "K4 Tb4 H8 C8 S4 O36\n1.0\n8.681611 0.000000 0.000000\n0.000000 6.624130 0.000000\n0.000000 5.758174 13.611623\nK Tb H C S O\n4 4 8 8 4 36\ndirect\n0.848613 0.033766 0.198019 K\n0.348613 0.966234 0.301981 K\n0.151387 0.966234 0.801981 K\n0.651387 0.033766 0.698019 K\n0.241785 0.669984 0.086644 Tb\n0.741785 0.330016 0.413356 Tb\n0.758215 0.330016 0.913356 Tb\n0.258215 0.669984 0.586644 Tb\n0.466826 0.723338 0.920201 H\n0.966826 0.276662 0.579799 H\n0.533174 0.276662 0.079799 H\n0.033174 0.723338 0.420201 H\n0.459491 0.961029 0.918178 H\n0.959491 0.038971 0.581822 H\n0.540509 0.038971 0.081822 H\n0.040509 0.961029 0.418178 H\n0.034470 0.583223 0.279813 C\n0.534470 0.416777 0.220187 C\n0.965530 0.416777 0.720187 C\n0.465530 0.583223 0.779813 C\n0.533183 0.636224 0.231855 C\n0.033183 0.363776 0.268145 C\n0.466817 0.363776 0.768145 C\n0.966817 0.636224 0.731855 C\n0.162343 0.259779 0.976455 S\n0.662343 0.740221 0.523545 S\n0.837657 0.740221 0.023545 S\n0.337657 0.259779 0.476455 S\n0.123034 0.731514 0.225080 O\n0.623034 0.268486 0.274920 O\n0.876966 0.268486 0.774920 O\n0.376966 0.731514 0.725080 O\n0.443064 0.400283 0.155605 O\n0.943064 0.599717 0.344395 O\n0.556936 0.599717 0.844395 O\n0.056936 0.400283 0.655605 O\n0.450451 0.786961 0.170671 O\n0.950451 0.213039 0.329329 O\n0.549549 0.213039 0.829329 O\n0.049549 0.786961 0.670671 O\n0.110031 0.349038 0.198364 O\n0.610031 0.650962 0.301636 O\n0.889969 0.650962 0.801636 O\n0.389969 0.349038 0.698364 O\n0.234032 0.438635 0.999482 O\n0.734032 0.561365 0.500518 O\n0.765968 0.561365 0.000518 O\n0.265968 0.438635 0.499482 O\n0.992086 0.250547 0.996265 O\n0.492086 0.749453 0.503735 O\n0.007914 0.749453 0.003735 O\n0.507914 0.250547 0.496265 O\n0.231717 0.047191 0.042899 O\n0.731717 0.952809 0.457101 O\n0.768283 0.952809 0.957101 O\n0.268283 0.047191 0.542899 O\n0.190153 0.298092 0.872809 O\n0.690153 0.701908 0.627191 O\n0.809847 0.701908 0.127191 O\n0.309847 0.298092 0.372809 O\n0.404687 0.819110 0.943690 O\n0.904687 0.180890 0.556310 O\n0.595313 0.180890 0.056310 O\n0.095313 0.819110 0.443690 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"K",
"Tb",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-K-O-S-Tb",
"density": 3.3951646691921376,
"density_atomic": 0.08176000186071788,
"volume": 782.7788471559369,
"volume_molar": 7.365631877380589,
"formula_full": "K4 Tb4 H8 C8 S4 O36",
"formula_reduced": "KTbH2C2SO9",
"formula_anonymous": "ABCD2E2F9",
"energy": -455.96267272,
"energy_per_atom": -7.12441676125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -431.23067272,
"band_gap": 3.0575,
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"is_magnetic": false,
"total_magnetization": 0.008612,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.452000Z",
"spacegroup": 14
},
{
"id": "mp-778251",
"created_at": "2022-09-04T14:43:15.582229Z",
"structure_string": "Li4 Ti1 Co2 Ni3 P6 O24\n1.0\n8.414540 0.000000 0.000000\n3.952970 7.533689 0.000000\n3.942236 2.438353 7.155818\nLi Ti Co Ni P O\n4 1 2 3 6 24\ndirect\n0.254720 0.641085 0.847864 Li\n0.710576 0.351642 0.152369 Li\n0.354254 0.147318 0.710621 Li\n0.146389 0.708964 0.353710 Li\n0.147643 0.148918 0.153311 Ti\n0.988921 0.001813 0.998231 Co\n0.509361 0.498248 0.495774 Co\n0.857052 0.855084 0.852821 Ni\n0.641687 0.645927 0.643510 Ni\n0.355422 0.351753 0.352925 Ni\n0.753927 0.042052 0.454626 P\n0.446589 0.751158 0.040460 P\n0.053030 0.458173 0.754660 P\n0.947242 0.554872 0.256419 P\n0.556864 0.249968 0.952411 P\n0.251910 0.952496 0.556057 P\n0.883389 0.500589 0.706922 O\n0.693256 0.889255 0.478310 O\n0.940011 0.740734 0.092032 O\n0.446851 0.697105 0.892984 O\n0.008772 0.385484 0.186844 O\n0.753591 0.555628 0.407634 O\n0.749440 0.095852 0.926266 O\n0.536622 0.412529 0.768192 O\n0.832897 0.002115 0.599600 O\n0.398414 0.754395 0.563133 O\n0.904505 0.082452 0.246158 O\n0.606062 0.819889 0.982381 O\n0.387911 0.175756 0.017751 O\n0.100327 0.926493 0.751547 O\n0.595654 0.241736 0.437458 O\n0.181810 0.012330 0.388426 O\n0.439157 0.591699 0.236949 O\n0.241887 0.905568 0.086751 O\n0.248523 0.434772 0.591645 O\n0.041834 0.600652 0.822237 O\n0.529509 0.315268 0.104599 O\n0.083960 0.251205 0.906251 O\n0.320006 0.104313 0.525608 O\n0.100031 0.521712 0.327556 O\n",
"nsites": 40,
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"elements": [
"Li",
"Ti",
"Co",
"Ni",
"P",
"O"
],
"chemical_system": "Co-Li-Ni-O-P-Ti",
"density": 3.4387845242735327,
"density_atomic": 0.08817848598906672,
"volume": 453.62538890676365,
"volume_molar": 6.829489860765682,
"formula_full": "Li4 Ti1 Co2 Ni3 P6 O24",
"formula_reduced": "Li4TiCo2Ni3(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -292.4824784,
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"updated_at": "2021-11-28T01:36:02.043000Z",
"spacegroup": 1
},
{
"id": "mp-684696",
"created_at": "2022-09-04T14:43:10.808982Z",
"structure_string": "Ba1 Na4 Ti2 Si10 B2 O30\n1.0\n7.567584 0.000000 0.000000\n0.888966 9.714366 0.000000\n0.699164 4.391219 8.689631\nBa Na Ti Si B O\n1 4 2 10 2 30\ndirect\n0.000000 0.000000 0.000000 Ba\n0.426657 0.734692 0.064343 Na\n0.435900 0.265566 0.384784 Na\n0.564100 0.734434 0.615216 Na\n0.573343 0.265308 0.935657 Na\n0.574811 0.893189 0.270380 Ti\n0.425189 0.106811 0.729620 Ti\n0.816247 0.398329 0.164105 Si\n0.896524 0.410597 0.647144 Si\n0.828340 0.055003 0.293692 Si\n0.773518 0.098424 0.687304 Si\n0.714491 0.622763 0.299682 Si\n0.285509 0.377237 0.700318 Si\n0.226482 0.901576 0.312696 Si\n0.171660 0.944997 0.706308 Si\n0.103476 0.589403 0.352856 Si\n0.183753 0.601671 0.835895 Si\n0.860142 0.457819 0.855463 B\n0.139858 0.542181 0.144537 B\n0.020774 0.427663 0.162061 O\n0.953912 0.976087 0.732212 O\n0.886101 0.549059 0.419089 O\n0.740779 0.900611 0.419508 O\n0.846835 0.271133 0.611079 O\n0.791841 0.219862 0.300545 O\n0.755959 0.519169 0.704711 O\n0.947037 0.320815 0.840395 O\n0.746931 0.418424 0.998583 O\n0.680423 0.503488 0.227616 O\n0.649390 0.074250 0.843237 O\n0.713478 0.076228 0.145839 O\n0.720596 0.797254 0.156596 O\n0.557793 0.665923 0.399783 O\n0.619394 0.072424 0.595471 O\n0.380606 0.927576 0.404529 O\n0.442207 0.334077 0.600217 O\n0.279404 0.202746 0.843404 O\n0.286522 0.923772 0.854161 O\n0.350610 0.925750 0.156763 O\n0.319577 0.496512 0.772384 O\n0.253069 0.581576 0.001417 O\n0.052963 0.679185 0.159605 O\n0.244041 0.480831 0.295289 O\n0.208159 0.780138 0.699455 O\n0.153165 0.728867 0.388921 O\n0.259221 0.099389 0.580492 O\n0.113899 0.450941 0.580911 O\n0.046088 0.023913 0.267788 O\n0.979226 0.572337 0.837939 O\n",
"nsites": 49,
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"elements": [
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],
"chemical_system": "B-Ba-Na-O-Si-Ti",
"density": 2.878800573305553,
"density_atomic": 0.0767048867280625,
"volume": 638.8119726154728,
"volume_molar": 7.851052282170699,
"formula_full": "Ba1 Na4 Ti2 Si10 B2 O30",
"formula_reduced": "BaNa4Ti2Si10(BO15)2",
"formula_anonymous": "AB2C2D4E10F30",
"energy": -385.44899999,
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"updated_at": "2021-11-28T01:36:00.302000Z",
"spacegroup": 2
},
{
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"id": "mp-1233236",
"created_at": "2022-09-04T14:43:16.578882Z",
"structure_string": "Ba1 Ca1 V2 Ni3 H2 O10\n1.0\n0.000000 -5.985562 0.000000\n4.828740 -2.992781 -2.716015\n4.554380 -2.992781 6.027070\nBa Ca V Ni H O\n1 1 2 3 2 10\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Ca\n0.583703 0.174104 0.658490 V\n0.416297 0.825896 0.341510 V\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.257172 0.723364 0.762291 H\n0.742828 0.276636 0.237709 H\n0.245455 0.239899 0.794265 O\n0.720381 0.239899 0.794265 O\n0.754545 0.760101 0.205735 O\n0.279619 0.760101 0.205735 O\n0.719793 0.863662 0.696752 O\n0.280207 0.136338 0.303248 O\n0.361149 0.715474 0.562228 O\n0.638851 0.284526 0.437772 O\n0.198184 0.705789 0.897842 O\n0.801816 0.294211 0.102158 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Ba",
"Ca",
"V",
"Ni",
"H",
"O"
],
"chemical_system": "Ba-Ca-H-Ni-O-V",
"density": 4.129816665277668,
"density_atomic": 0.07653922671143767,
"volume": 248.23872432932126,
"volume_molar": 7.868044947336891,
"formula_full": "Ba1 Ca1 V2 Ni3 H2 O10",
"formula_reduced": "BaCaV2Ni3(HO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -129.88030902,
"energy_per_atom": -6.835805737894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.98730902,
"band_gap": 0.4437000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.000566,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.033000Z",
"spacegroup": 12
}
]
}