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{
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"results": [
{
"id": "mp-1193349",
"created_at": "2022-09-04T14:47:02.572485Z",
"structure_string": "Rb8 Mo4 S8 O8\n1.0\n8.728646 0.000000 0.000000\n0.000000 6.905461 0.000000\n0.000000 6.044253 12.806974\nRb Mo S O\n8 4 8 8\ndirect\n0.687855 0.665550 0.052205 Rb\n0.187855 0.334450 0.447795 Rb\n0.312145 0.334450 0.947795 Rb\n0.812145 0.665550 0.552205 Rb\n0.480695 0.849921 0.299607 Rb\n0.980695 0.150079 0.200393 Rb\n0.519305 0.150079 0.700393 Rb\n0.019305 0.849921 0.799607 Rb\n0.212248 0.723624 0.084842 Mo\n0.712248 0.276376 0.415158 Mo\n0.787752 0.276376 0.915158 Mo\n0.287752 0.723624 0.584842 Mo\n0.159752 0.854301 0.432217 S\n0.659752 0.145699 0.067783 S\n0.840248 0.145699 0.567783 S\n0.340248 0.854301 0.932217 S\n0.334468 0.429759 0.196638 S\n0.834468 0.570241 0.303362 S\n0.665532 0.570241 0.803362 S\n0.165532 0.429759 0.696638 S\n0.025058 0.655504 0.061266 O\n0.525058 0.344496 0.438734 O\n0.974942 0.344496 0.938734 O\n0.474942 0.655504 0.561266 O\n0.210185 0.921302 0.134316 O\n0.710185 0.078698 0.365684 O\n0.789815 0.078698 0.865684 O\n0.289815 0.921302 0.634316 O\n",
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"S",
"O"
],
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"volume": 771.9445141716294,
"volume_molar": 16.602709011612028,
"formula_full": "Rb8 Mo4 S8 O8",
"formula_reduced": "Rb2Mo(SO)2",
"formula_anonymous": "AB2C2D2",
"energy": -168.45465515,
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"updated_at": "2021-11-28T01:37:53.883000Z",
"spacegroup": 14
},
{
"id": "mp-1232238",
"created_at": "2022-09-04T14:47:06.094412Z",
"structure_string": "Yb2 Mg2 S6\n1.0\n7.113169 -2.993157 0.000000\n7.113169 2.993157 0.000000\n5.853676 0.000000 5.028980\nYb Mg S\n2 2 6\ndirect\n0.370627 0.370627 0.370627 Yb\n0.629373 0.629373 0.629373 Yb\n0.165835 0.165835 0.165835 Mg\n0.834165 0.834165 0.834165 Mg\n0.068250 0.588564 0.115563 S\n0.931750 0.411436 0.884437 S\n0.588564 0.115563 0.068250 S\n0.411436 0.884437 0.931750 S\n0.115563 0.068250 0.588564 S\n0.884437 0.931750 0.411436 S\n",
"nsites": 10,
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"elements": [
"Yb",
"Mg",
"S"
],
"chemical_system": "Mg-S-Yb",
"density": 4.5524360554660666,
"density_atomic": 0.04669791295290251,
"volume": 214.14233244396954,
"volume_molar": 12.895952686522994,
"formula_full": "Yb2 Mg2 S6",
"formula_reduced": "YbMgS3",
"formula_anonymous": "ABC3",
"energy": -44.05006483,
"energy_per_atom": -4.405006482999999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -41.03206483,
"band_gap": 0.3799999999999994,
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"is_magnetic": false,
"total_magnetization": 0.0189563,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.884000Z",
"spacegroup": 148
},
{
"id": "mp-24507",
"created_at": "2022-09-04T14:47:08.645447Z",
"structure_string": "Na24 Zn12 P16 H24 O76\n1.0\n12.081437 0.000000 0.000000\n0.000000 12.081437 0.000000\n0.000000 0.000000 12.081437\nNa Zn P H O\n24 12 16 24 76\ndirect\n0.327552 0.506040 0.248102 Na\n0.248102 0.327552 0.506040 Na\n0.506040 0.248102 0.327552 Na\n0.993960 0.751898 0.827552 Na\n0.748102 0.172448 0.493960 Na\n0.493960 0.748102 0.172448 Na\n0.251898 0.672448 0.006040 Na\n0.751898 0.827552 0.993960 Na\n0.006040 0.251898 0.672448 Na\n0.827552 0.993960 0.751898 Na\n0.672448 0.006040 0.251898 Na\n0.172448 0.493960 0.748102 Na\n0.423712 0.009791 0.740412 Na\n0.740412 0.423712 0.009791 Na\n0.009791 0.740412 0.423712 Na\n0.490209 0.259588 0.923712 Na\n0.240412 0.076288 0.990209 Na\n0.990209 0.240412 0.076288 Na\n0.759588 0.576288 0.509791 Na\n0.259588 0.923712 0.490209 Na\n0.509791 0.759588 0.576288 Na\n0.923712 0.490209 0.259588 Na\n0.576288 0.509791 0.759588 Na\n0.076288 0.990209 0.240412 Na\n0.375032 0.002399 0.242528 Zn\n0.242528 0.375032 0.002399 Zn\n0.002399 0.242528 0.375032 Zn\n0.497601 0.757472 0.875032 Zn\n0.742528 0.124968 0.997601 Zn\n0.997601 0.742528 0.124968 Zn\n0.257472 0.624968 0.502399 Zn\n0.757472 0.875032 0.497601 Zn\n0.502399 0.257472 0.624968 Zn\n0.875032 0.497601 0.757472 Zn\n0.624968 0.502399 0.257472 Zn\n0.124968 0.997601 0.742528 Zn\n0.518261 0.981739 0.018261 P\n0.018261 0.518261 0.981739 P\n0.981739 0.018261 0.518261 P\n0.481739 0.481739 0.481739 P\n0.531023 0.031023 0.468977 P\n0.468977 0.531023 0.031023 P\n0.031023 0.468977 0.531023 P\n0.968977 0.968977 0.968977 P\n0.218585 0.781415 0.281415 P\n0.281415 0.218585 0.781415 P\n0.781415 0.281415 0.218585 P\n0.718585 0.718585 0.718585 P\n0.231195 0.231195 0.231195 P\n0.268805 0.768805 0.731195 P\n0.731195 0.268805 0.768805 P\n0.768805 0.731195 0.268805 P\n0.548452 0.176248 0.115965 H\n0.115965 0.548452 0.176248 H\n0.176248 0.115965 0.548452 H\n0.323752 0.884035 0.048452 H\n0.615965 0.951548 0.823752 H\n0.823752 0.615965 0.951548 H\n0.384035 0.451548 0.676248 H\n0.884035 0.048452 0.323752 H\n0.676248 0.384035 0.451548 H\n0.048452 0.323752 0.884035 H\n0.451548 0.676248 0.384035 H\n0.951548 0.823752 0.615965 H\n0.424103 0.204840 0.133260 H\n0.133260 0.424103 0.204840 H\n0.204840 0.133260 0.424103 H\n0.295160 0.866740 0.924103 H\n0.633260 0.075897 0.795160 H\n0.795160 0.633260 0.075897 H\n0.366740 0.575897 0.704840 H\n0.866740 0.924103 0.295160 H\n0.704840 0.366740 0.575897 H\n0.924103 0.295160 0.866740 H\n0.575897 0.704840 0.366740 H\n0.075897 0.795160 0.633260 H\n0.445798 0.054202 0.945798 O\n0.945798 0.445798 0.054202 O\n0.054202 0.945798 0.445798 O\n0.554202 0.554202 0.554202 O\n0.458158 0.958158 0.541842 O\n0.541842 0.458158 0.958158 O\n0.958158 0.541842 0.458158 O\n0.041842 0.041842 0.041842 O\n0.291291 0.708709 0.208709 O\n0.208709 0.291291 0.708709 O\n0.708709 0.208709 0.291291 O\n0.791291 0.791291 0.791291 O\n0.304070 0.304070 0.304070 O\n0.195930 0.695930 0.804070 O\n0.804070 0.195930 0.695930 O\n0.695930 0.804070 0.195930 O\n0.451392 0.928521 0.116492 O\n0.116492 0.451392 0.928521 O\n0.928521 0.116492 0.451392 O\n0.571479 0.883508 0.951392 O\n0.616492 0.048608 0.071479 O\n0.071479 0.616492 0.048608 O\n0.383508 0.548608 0.428521 O\n0.883508 0.951392 0.571479 O\n0.428521 0.383508 0.548608 O\n0.951392 0.571479 0.883508 O\n0.548608 0.428521 0.383508 O\n0.048608 0.071479 0.616492 O\n0.299055 0.135260 0.174710 O\n0.174710 0.299055 0.135260 O\n0.135260 0.174710 0.299055 O\n0.364740 0.825290 0.799055 O\n0.674710 0.200945 0.864740 O\n0.864740 0.674710 0.200945 O\n0.325290 0.700945 0.635260 O\n0.825290 0.799055 0.364740 O\n0.635260 0.325290 0.700945 O\n0.799055 0.364740 0.825290 O\n0.700945 0.635260 0.325290 O\n0.200945 0.864740 0.674710 O\n0.256331 0.905608 0.286844 O\n0.286844 0.256331 0.905608 O\n0.905608 0.286844 0.256331 O\n0.594392 0.713156 0.756331 O\n0.786844 0.243669 0.094392 O\n0.094392 0.786844 0.243669 O\n0.213156 0.743669 0.405608 O\n0.713156 0.756331 0.594392 O\n0.405608 0.213156 0.743669 O\n0.756331 0.594392 0.713156 O\n0.743669 0.405608 0.213156 O\n0.243669 0.094392 0.786844 O\n0.484435 0.050343 0.348992 O\n0.348992 0.484435 0.050343 O\n0.050343 0.348992 0.484435 O\n0.449657 0.651008 0.984435 O\n0.848992 0.015565 0.949657 O\n0.949657 0.848992 0.015565 O\n0.151008 0.515565 0.550343 O\n0.651008 0.984435 0.449657 O\n0.550343 0.151008 0.515565 O\n0.984435 0.449657 0.651008 O\n0.515565 0.550343 0.151008 O\n0.015565 0.949657 0.848992 O\n0.498076 0.240004 0.126763 O\n0.126763 0.498076 0.240004 O\n0.240004 0.126763 0.498076 O\n0.259996 0.873237 0.998076 O\n0.626763 0.001924 0.759996 O\n0.759996 0.626763 0.001924 O\n0.373237 0.501924 0.740004 O\n0.873237 0.998076 0.259996 O\n0.740004 0.373237 0.501924 O\n0.998076 0.259996 0.873237 O\n0.501924 0.740004 0.373237 O\n0.001924 0.759996 0.626763 O\n",
"nsites": 152,
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"elements": [
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"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P-Zn",
"density": 2.8931391519944913,
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"volume": 1763.4200755478435,
"volume_molar": 6.986555206551939,
"formula_full": "Na24 Zn12 P16 H24 O76",
"formula_reduced": "Na6Zn3P4H6O19",
"formula_anonymous": "A3B4C6D6E19",
"energy": -926.05355328,
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"updated_at": "2021-11-28T01:37:53.885000Z",
"spacegroup": 198
},
{
"id": "mp-1177688",
"created_at": "2022-09-04T14:47:10.542727Z",
"structure_string": "Li6 Fe8 P16 O56\n1.0\n9.596753 -0.069941 0.040837\n0.016435 9.757419 0.013739\n-2.246199 0.011164 11.042435\nLi Fe P O\n6 8 16 56\ndirect\n0.414099 0.598044 0.976906 Li\n0.332062 0.911948 0.462514 Li\n0.387912 0.213963 0.546794 Li\n0.915016 0.901265 0.977532 Li\n0.832163 0.588606 0.462589 Li\n0.886420 0.285564 0.546301 Li\n0.206360 0.913617 0.680254 Fe\n0.250128 0.207932 0.826029 Fe\n0.237621 0.722697 0.170273 Fe\n0.293253 0.434541 0.333800 Fe\n0.704335 0.587725 0.680127 Fe\n0.749408 0.296785 0.821224 Fe\n0.738970 0.777567 0.170372 Fe\n0.792718 0.065800 0.333915 Fe\n0.021059 0.443077 0.753078 P\n0.111768 0.709412 0.885766 P\n0.065446 0.918368 0.242178 P\n0.123634 0.147320 0.417082 P\n0.376888 0.641964 0.575904 P\n0.431840 0.422792 0.762050 P\n0.524848 0.056418 0.751793 P\n0.383720 0.214854 0.118117 P\n0.612915 0.791429 0.885463 P\n0.477259 0.946031 0.248055 P\n0.565286 0.581289 0.241726 P\n0.623556 0.352335 0.416889 P\n0.877241 0.858443 0.576156 P\n0.931461 0.076710 0.763003 P\n0.882070 0.284514 0.116870 P\n0.976646 0.553678 0.247497 P\n0.018554 0.420921 0.621944 O\n0.035604 0.853199 0.571817 O\n0.088031 0.082952 0.737105 O\n0.099602 0.584950 0.789966 O\n0.101820 0.336570 0.841196 O\n0.185397 0.820714 0.822827 O\n0.216129 0.659640 0.002154 O\n0.028895 0.250359 0.089473 O\n0.118696 0.068815 0.289560 O\n0.080351 0.899800 0.111588 O\n0.132756 0.543654 0.222902 O\n0.187511 0.287529 0.399510 O\n0.171678 0.815626 0.314338 O\n0.221905 0.065700 0.515848 O\n0.290505 0.565875 0.468869 O\n0.341619 0.301277 0.698680 O\n0.321413 0.786467 0.596159 O\n0.368886 0.039989 0.779221 O\n0.364698 0.560048 0.697810 O\n0.417302 0.426889 0.891476 O\n0.468464 0.756626 0.903918 O\n0.295227 0.164542 0.997124 O\n0.320329 0.329684 0.181301 O\n0.399824 0.091025 0.212233 O\n0.408749 0.588494 0.261447 O\n0.396069 0.841953 0.157333 O\n0.469052 0.343246 0.434501 O\n0.522456 0.080029 0.620534 O\n0.473181 0.924201 0.377594 O\n0.535172 0.647828 0.571154 O\n0.604998 0.166462 0.839124 O\n0.588322 0.418695 0.736637 O\n0.605204 0.916108 0.790273 O\n0.684965 0.679316 0.823126 O\n0.717128 0.840306 0.002481 O\n0.531185 0.251908 0.091581 O\n0.579471 0.599768 0.111011 O\n0.618684 0.431379 0.289363 O\n0.632953 0.956826 0.222810 O\n0.687236 0.212771 0.399469 O\n0.671921 0.684724 0.313633 O\n0.721695 0.434324 0.515753 O\n0.791053 0.933475 0.468650 O\n0.840266 0.197520 0.699644 O\n0.821284 0.713125 0.596326 O\n0.863427 0.456237 0.780544 O\n0.919925 0.069937 0.892894 O\n0.864147 0.939696 0.697356 O\n0.968114 0.743942 0.904707 O\n0.793795 0.333923 0.995398 O\n0.819376 0.169630 0.181452 O\n0.896264 0.657829 0.157130 O\n0.898920 0.408366 0.211169 O\n0.908612 0.910819 0.261254 O\n0.969393 0.156177 0.434847 O\n0.972471 0.574911 0.377202 O\n",
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"elements": [
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],
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"density_atomic": 0.08309845535950286,
"volume": 1034.9169503565909,
"volume_molar": 7.246994825531769,
"formula_full": "Li6 Fe8 P16 O56",
"formula_reduced": "Li3Fe4(P2O7)4",
"formula_anonymous": "A3B4C8D28",
"energy": -647.15709931,
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"updated_at": "2021-11-28T01:37:53.892000Z",
"spacegroup": 7
},
{
"id": "mp-1071862",
"created_at": "2022-09-04T14:47:00.723026Z",
"structure_string": "Y2 Al2 Zn2\n1.0\n2.251194 -3.899182 0.000000\n2.251194 3.899182 0.000000\n0.000000 0.000000 7.115710\nY Al Zn\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.333333 0.666667 0.250000 Al\n0.666667 0.333333 0.750000 Al\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n",
"nsites": 6,
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],
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"density": 4.819850645843678,
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"volume": 124.92077370214794,
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"formula_full": "Y2 Al2 Zn2",
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"formula_anonymous": "ABC",
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"spacegroup": 194
},
{
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