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{
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{
"id": "mp-1215314",
"created_at": "2022-09-04T14:43:11.925351Z",
"structure_string": "Zr1 Al1 Cu2\n1.0\n3.055035 0.000000 0.000000\n0.000000 3.055035 0.000000\n0.000000 0.000000 6.573357\nZr Al Cu\n1 1 2\ndirect\n0.500000 0.500000 0.750000 Zr\n0.500000 0.500000 0.250000 Al\n0.000000 0.000000 0.038581 Cu\n0.000000 0.000000 0.461419 Cu\n",
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"density": 6.639306041868166,
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"volume": 61.350710935371815,
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"formula_full": "Zr1 Al1 Cu2",
"formula_reduced": "ZrAlCu2",
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{
"id": "mp-777302",
"created_at": "2022-09-04T14:43:10.493421Z",
"structure_string": "Sn16 N16 O8\n1.0\n-5.129269 5.121310 5.119216\n5.111004 -5.116111 5.096260\n5.124651 5.111258 -5.113938\nSn N O\n16 16 8\ndirect\n0.499452 0.999358 0.989738 Sn\n0.744176 0.281671 0.533161 Sn\n0.714958 0.469975 0.236782 Sn\n0.227532 0.962043 0.256831 Sn\n0.245131 0.216446 0.954686 Sn\n0.007027 0.504078 0.002231 Sn\n0.973824 0.256471 0.212210 Sn\n0.497753 0.502252 0.507061 Sn\n0.005561 0.992400 0.503467 Sn\n0.535275 0.754291 0.290451 Sn\n0.459056 0.250355 0.715338 Sn\n0.035076 0.747451 0.782996 Sn\n0.753382 0.782851 0.032419 Sn\n0.790954 0.024686 0.761420 Sn\n0.270992 0.524613 0.734757 Sn\n0.250680 0.714877 0.466307 Sn\n0.735522 0.998715 0.973308 N\n0.502580 0.236465 0.964911 N\n0.470349 0.233273 0.461045 N\n0.761999 0.735104 0.263211 N\n0.045620 0.272020 0.000359 N\n0.233909 0.959133 0.504054 N\n0.967436 0.742355 0.002297 N\n0.225983 0.453353 0.454738 N\n0.549362 0.774145 0.546731 N\n0.996659 0.949455 0.730204 N\n0.543728 0.542605 0.779601 N\n0.953973 0.500031 0.227821 N\n0.219017 0.269509 0.726120 N\n0.278775 0.730907 0.228623 N\n0.017631 0.486121 0.752601 N\n0.267089 0.770090 0.732372 N\n0.768306 0.045816 0.496122 O\n0.286030 0.014094 0.055887 O\n0.725726 0.223270 0.275916 O\n0.452574 0.458120 0.227273 O\n0.767298 0.543732 0.517755 O\n0.718665 0.249110 0.770297 O\n0.488255 0.775037 0.045526 O\n0.012685 0.053722 0.283369 O\n",
"nsites": 40,
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"elements": [
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"N",
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],
"chemical_system": "N-O-Sn",
"density": 6.9885399613376356,
"density_atomic": 0.07477090688896997,
"volume": 534.9674313753804,
"volume_molar": 8.054122934395453,
"formula_full": "Sn16 N16 O8",
"formula_reduced": "Sn2N2O",
"formula_anonymous": "AB2C2",
"energy": -260.50804566,
"energy_per_atom": -6.5127011415,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.017000Z",
"spacegroup": 1
},
{
"id": "mp-30787",
"created_at": "2022-09-04T14:43:10.494960Z",
"structure_string": "Mo2 Rh6\n1.0\n2.760599 -4.781497 0.000000\n2.760599 4.781497 0.000000\n0.000000 0.000000 4.386467\nMo Rh\n2 6\ndirect\n0.333333 0.666667 0.250000 Mo\n0.666667 0.333333 0.750000 Mo\n0.832873 0.665746 0.250000 Rh\n0.167127 0.832873 0.750000 Rh\n0.665746 0.832873 0.750000 Rh\n0.334254 0.167127 0.250000 Rh\n0.832873 0.167127 0.250000 Rh\n0.167127 0.334254 0.750000 Rh\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"Rh"
],
"chemical_system": "Mo-Rh",
"density": 11.6052242790812,
"density_atomic": 0.06908406926284236,
"volume": 115.80093768887019,
"volume_molar": 8.717119336279568,
"formula_full": "Mo2 Rh6",
"formula_reduced": "MoRh3",
"formula_anonymous": "AB3",
"energy": -67.75735013,
"energy_per_atom": -8.46966876625,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -67.75735013,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:02.205000Z",
"spacegroup": 194
},
{
"id": "mp-1093711",
"created_at": "2022-09-04T14:43:10.498285Z",
"structure_string": "Be1 Si1 Tc2\n1.0\n-4.583539 5.028227 7.107348\n4.583539 -5.028227 7.107348\n4.583539 5.028227 -7.107348\nBe Si Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Si\n0.000000 0.252047 0.252047 Tc\n0.000000 0.747953 0.747953 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Si",
"Tc"
],
"chemical_system": "Be-Si-Tc",
"density": 0.5907499229788242,
"density_atomic": 0.006104872705455838,
"volume": 655.2143169873561,
"volume_molar": 98.64482112162796,
"formula_full": "Be1 Si1 Tc2",
"formula_reduced": "BeSiTc2",
"formula_anonymous": "ABC2",
"energy": -17.17286974,
"energy_per_atom": -4.293217435,
"energy_above_hull": null,
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"band_gap": 0.262,
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"updated_at": "2021-11-28T01:36:02.542000Z",
"spacegroup": 71
},
{
"id": "mp-680689",
"created_at": "2022-09-04T14:43:10.503694Z",
"structure_string": "Sr4 Ti8 O20\n1.0\n3.991424 -8.199063 0.000000\n3.991424 8.199063 0.000000\n0.000000 0.000000 11.555705\nSr Ti O\n4 8 20\ndirect\n0.500000 0.500000 0.387615 Sr\n0.230619 0.769381 0.395825 Sr\n0.769381 0.230619 0.395825 Sr\n0.000000 0.000000 0.363264 Sr\n0.397273 0.126899 0.246830 Ti\n0.602727 0.873101 0.246830 Ti\n0.873101 0.602727 0.246830 Ti\n0.126899 0.397273 0.246830 Ti\n0.714395 0.714395 0.068654 Ti\n0.285605 0.285605 0.068654 Ti\n0.123246 0.876754 0.042401 Ti\n0.876754 0.123246 0.042401 Ti\n0.811893 0.188107 0.933006 O\n0.715028 0.715028 0.228437 O\n0.328039 0.105810 0.399825 O\n0.365195 0.634805 0.268351 O\n0.863541 0.136459 0.221880 O\n0.357895 0.130723 0.076381 O\n0.500000 0.000000 0.267254 O\n0.130723 0.357895 0.076381 O\n0.642105 0.869277 0.076381 O\n0.894190 0.671961 0.399825 O\n0.634805 0.365195 0.268351 O\n0.000000 0.500000 0.267254 O\n0.136459 0.863541 0.221880 O\n0.188107 0.811893 0.933006 O\n0.105810 0.328039 0.399825 O\n0.284972 0.284972 0.228437 O\n0.671961 0.894190 0.399825 O\n0.500000 0.500000 0.014054 O\n0.000000 0.000000 0.015574 O\n0.869277 0.642105 0.076381 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Ti",
"O"
],
"chemical_system": "O-Sr-Ti",
"density": 2.3127331777768294,
"density_atomic": 0.042308872164395814,
"volume": 756.3425438442426,
"volume_molar": 14.233753943145315,
"formula_full": "Sr4 Ti8 O20",
"formula_reduced": "SrTi2O5",
"formula_anonymous": "AB2C5",
"energy": -274.12006598,
"energy_per_atom": -8.566252061875,
"energy_above_hull": null,
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"energy_uncorrected": -260.38006598,
"band_gap": 1.8634,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.439000Z",
"spacegroup": 35
},
{
"id": "mp-1079047",
"created_at": "2022-09-04T14:43:10.512653Z",
"structure_string": "Sm4 Co2 Ge4\n1.0\n2.142685 5.379232 0.000000\n-2.142685 5.379232 0.000000\n0.000000 4.986015 9.152951\nSm Co Ge\n4 2 4\ndirect\n0.187987 0.187987 0.889224 Sm\n0.812013 0.812013 0.110776 Sm\n0.005528 0.005528 0.667651 Sm\n0.994472 0.994472 0.332349 Sm\n0.274826 0.274826 0.364032 Co\n0.725174 0.725174 0.635968 Co\n0.491338 0.491338 0.874934 Ge\n0.508662 0.508662 0.125066 Ge\n0.344225 0.344225 0.566348 Ge\n0.655775 0.655775 0.433652 Ge\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Co",
"Ge"
],
"chemical_system": "Co-Ge-Sm",
"density": 7.947733172480956,
"density_atomic": 0.047394752789170345,
"volume": 210.9938212882712,
"volume_molar": 12.706344912882537,
"formula_full": "Sm4 Co2 Ge4",
"formula_reduced": "Sm2CoGe2",
"formula_anonymous": "AB2C2",
"energy": -58.55720572,
"energy_per_atom": -5.855720572,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:03.837000Z",
"spacegroup": 12
},
{
"id": "mp-530395",
"created_at": "2022-09-04T14:43:10.518996Z",
"structure_string": "Al16 Fe8 O32\n1.0\n19.138121 -2.912382 0.000000\n19.138121 2.912382 0.000000\n18.694924 0.000000 5.024886\nAl Fe O\n16 8 32\ndirect\n0.377391 0.377391 0.871694 Al\n0.377391 0.871694 0.377391 Al\n0.250023 0.250023 0.250023 Al\n0.124694 0.124694 0.625481 Al\n0.871694 0.377391 0.377391 Al\n0.124694 0.625481 0.124694 Al\n0.999955 0.999955 0.999955 Al\n0.875012 0.875012 0.374793 Al\n0.625481 0.124694 0.124694 Al\n0.875012 0.374793 0.875012 Al\n0.120332 0.626712 0.626712 Al\n0.749470 0.749470 0.749470 Al\n0.626712 0.626712 0.120331 Al\n0.374793 0.875012 0.875012 Al\n0.626712 0.120332 0.626712 Al\n0.155438 0.155438 0.155438 Al\n0.844309 0.844309 0.844309 Fe\n0.500425 0.500425 0.500425 Fe\n0.594238 0.594238 0.594238 Fe\n0.343678 0.343678 0.343678 Fe\n0.093532 0.093532 0.093532 Fe\n0.905519 0.905519 0.905519 Fe\n0.656312 0.656312 0.656312 Fe\n0.406672 0.406672 0.406672 Fe\n0.679308 0.215686 0.679308 O\n0.679308 0.679308 0.215686 O\n0.559597 0.559597 0.559597 O\n0.215686 0.679308 0.679308 O\n0.418126 0.980325 0.418126 O\n0.513961 0.084695 0.084695 O\n0.187737 0.187737 0.187737 O\n0.308598 0.308598 0.308598 O\n0.418126 0.418126 0.980325 O\n0.084695 0.084695 0.513961 O\n0.084695 0.513961 0.084695 O\n0.980325 0.418126 0.418126 O\n0.168002 0.730009 0.168002 O\n0.269721 0.831831 0.831831 O\n0.941116 0.941116 0.941116 O\n0.168002 0.168002 0.730009 O\n0.058433 0.058433 0.058433 O\n0.831831 0.831831 0.269721 O\n0.730009 0.168002 0.168002 O\n0.831831 0.269721 0.831831 O\n0.916347 0.482340 0.916347 O\n0.020107 0.581539 0.581539 O\n0.691343 0.691343 0.691343 O\n0.916347 0.916347 0.482340 O\n0.808801 0.808801 0.808801 O\n0.581539 0.581539 0.020107 O\n0.482340 0.916347 0.916347 O\n0.581539 0.020107 0.581539 O\n0.808849 0.310658 0.310658 O\n0.442876 0.442876 0.442876 O\n0.310658 0.310658 0.808849 O\n0.310658 0.808849 0.310658 O\n",
"nsites": 56,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Al-Fe-O",
"density": 4.121916590700478,
"density_atomic": 0.09997333587172985,
"volume": 560.1493589435731,
"volume_molar": 6.023746939610647,
"formula_full": "Al16 Fe8 O32",
"formula_reduced": "Al2FeO4",
"formula_anonymous": "AB2C4",
"energy": -421.63142609,
"energy_per_atom": -7.5291326087499995,
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"updated_at": "2021-11-28T01:36:04.575000Z",
"spacegroup": 160
},
{
"id": "mp-758093",
"created_at": "2022-09-04T14:43:10.531148Z",
"structure_string": "Li4 Mn3 Co3 Sb2 O16\n1.0\n-2.940438 5.094338 -0.000303\n-0.141330 -0.082197 9.744138\n5.960144 0.045784 -0.087140\nLi Mn Co Sb O\n4 3 3 2 16\ndirect\n0.659232 0.902759 0.318383 Li\n0.004774 0.989399 0.009490 Li\n0.010300 0.488860 0.020573 Li\n0.333371 0.404309 0.666826 Li\n0.829857 0.208035 0.659764 Mn\n0.663995 0.713192 0.833905 Mn\n0.169947 0.713183 0.833911 Mn\n0.829970 0.218016 0.171109 Co\n0.340959 0.218035 0.170982 Co\n0.172312 0.715493 0.344583 Co\n0.670357 0.488551 0.340764 Sb\n0.325860 0.985348 0.651616 Sb\n0.517665 0.348335 0.035104 O\n0.664540 0.112853 0.328882 O\n0.997335 0.298504 0.994818 O\n0.006140 0.800350 0.012238 O\n0.165979 0.096905 0.331915 O\n0.843479 0.591517 0.687026 O\n0.330856 0.617696 0.661682 O\n0.476397 0.846058 0.952679 O\n0.847077 0.594948 0.184492 O\n0.337425 0.594960 0.184423 O\n0.965622 0.348506 0.478530 O\n0.512510 0.348513 0.478207 O\n0.466091 0.843412 0.492558 O\n0.026551 0.843411 0.492654 O\n0.667572 0.088325 0.831332 O\n0.164126 0.088366 0.831552 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"Co",
"Sb",
"O"
],
"chemical_system": "Co-Li-Mn-O-Sb",
"density": 4.856533399868331,
"density_atomic": 0.09424785057403637,
"volume": 297.0890034038984,
"volume_molar": 6.389684988379983,
"formula_full": "Li4 Mn3 Co3 Sb2 O16",
"formula_reduced": "Li4Mn3Co3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -196.8820359,
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"updated_at": "2021-11-28T01:35:58.336000Z",
"spacegroup": 8
},
{
"id": "mp-1198506",
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{
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}