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{
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{
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{
"id": "mp-1213111",
"created_at": "2022-09-04T14:48:06.715078Z",
"structure_string": "Dy8 Si12 Pd4\n1.0\n4.108025 -7.115307 0.000000\n4.108025 7.115307 0.000000\n0.000000 0.000000 7.881339\nDy Si Pd\n8 12 4\ndirect\n0.511780 0.023560 0.250000 Dy\n0.488220 0.976440 0.750000 Dy\n0.976440 0.488220 0.250000 Dy\n0.023560 0.511780 0.750000 Dy\n0.511780 0.488220 0.250000 Dy\n0.488220 0.511780 0.750000 Dy\n0.000000 0.000000 0.250000 Dy\n0.000000 0.000000 0.750000 Dy\n0.165663 0.331326 0.001624 Si\n0.834337 0.668674 0.998376 Si\n0.668674 0.834337 0.001624 Si\n0.834337 0.668674 0.501624 Si\n0.331326 0.165663 0.998376 Si\n0.165663 0.331326 0.498376 Si\n0.165663 0.834337 0.001624 Si\n0.331326 0.165663 0.501624 Si\n0.834337 0.165663 0.998376 Si\n0.668674 0.834337 0.498376 Si\n0.834337 0.165663 0.501624 Si\n0.165663 0.834337 0.498376 Si\n0.333333 0.666667 0.044472 Pd\n0.666667 0.333333 0.955528 Pd\n0.666667 0.333333 0.544472 Pd\n0.333333 0.666667 0.455528 Pd\n",
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{
"id": "mp-1209509",
"created_at": "2022-09-04T14:48:04.073873Z",
"structure_string": "Rb2 Mn1 P2\n1.0\n3.707966 0.000000 0.000000\n0.000000 3.707966 0.000000\n0.000000 0.000000 15.068647\nRb Mn P\n2 1 2\ndirect\n0.500000 0.500000 0.644692 Rb\n0.500000 0.500000 0.355308 Rb\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.146452 P\n0.500000 0.500000 0.853548 P\n",
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{
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{
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"structure_string": "K4 Eu4 Zr4 Bi4 O24\n1.0\n8.413539 0.000000 0.000000\n0.000000 8.504225 0.000000\n0.000000 0.000000 8.463058\nK Eu Zr Bi O\n4 4 4 4 24\ndirect\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 -0.000000 K\n0.000000 0.500000 -0.000000 K\n0.000000 0.000000 0.500000 K\n-0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 -0.000000 Eu\n0.000000 0.000000 -0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 Zr\n0.750000 0.750000 0.250000 Zr\n0.750000 0.250000 0.750000 Zr\n0.250000 0.750000 0.750000 Zr\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.003488 0.232253 0.265801 O\n0.996512 0.767747 0.265801 O\n0.996512 0.232253 0.734199 O\n0.003488 0.767747 0.734199 O\n0.268898 0.002444 0.211689 O\n0.268898 0.997556 0.788311 O\n0.731102 0.997556 0.211689 O\n0.731102 0.002444 0.788311 O\n0.229738 0.252545 0.003480 O\n0.770262 0.252545 0.996520 O\n0.229738 0.747455 0.996520 O\n0.770262 0.747455 0.003480 O\n0.496512 0.267747 0.234199 O\n0.503488 0.732253 0.234199 O\n0.503488 0.267747 0.765801 O\n0.496512 0.732253 0.765801 O\n0.231102 0.497556 0.288311 O\n0.231102 0.502444 0.711689 O\n0.768898 0.502444 0.288311 O\n0.768898 0.497556 0.711689 O\n0.270262 0.247455 0.496520 O\n0.729738 0.247455 0.503480 O\n0.270262 0.752545 0.503480 O\n0.729738 0.752545 0.496520 O\n",
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"structure_string": "Na14 Li6 V20 O60\n1.0\n8.029833 0.000000 0.000000\n-2.400356 10.838572 0.000000\n-3.863519 -2.043631 15.985665\nNa Li V O\n14 6 20 60\ndirect\n0.099647 0.150169 0.032747 Na\n0.276745 0.473217 0.092282 Na\n0.923421 0.326813 0.307595 Na\n0.323013 0.926957 0.107642 Na\n0.700454 0.549730 0.234039 Na\n0.876747 0.873258 0.292254 Na\n0.478220 0.273535 0.493475 Na\n0.522628 0.726573 0.507874 Na\n0.299464 0.950541 0.433633 Na\n0.121996 0.128775 0.707141 Na\n0.076300 0.671374 0.691651 Na\n0.676920 0.073539 0.892036 Na\n0.723092 0.526854 0.907780 Na\n0.500633 0.749324 0.832946 Na\n0.504385 0.245573 0.168143 Li\n0.104677 0.645672 0.368344 Li\n0.705743 0.047804 0.568672 Li\n0.897053 0.352826 0.632413 Li\n0.301455 0.444626 0.767015 Li\n0.904376 0.845570 0.968053 Li\n0.732538 0.011436 0.105251 V\n0.861506 0.388066 0.094751 V\n0.546603 0.703602 0.041295 V\n0.146733 0.103809 0.241263 V\n0.656232 0.099756 0.357956 V\n0.056377 0.699638 0.157754 V\n0.333845 0.411409 0.305967 V\n0.461631 0.788137 0.294847 V\n0.748585 0.501929 0.444276 V\n0.932554 0.811566 0.505278 V\n0.060056 0.190588 0.496168 V\n0.253244 0.498281 0.558393 V\n0.535815 0.212630 0.704691 V\n0.664319 0.584612 0.693546 V\n0.945230 0.304512 0.838816 V\n0.346793 0.904002 0.641156 V\n0.856385 0.898373 0.757425 V\n0.456059 0.299680 0.957571 V\n0.132733 0.611367 0.905092 V\n0.261479 0.987959 0.894714 V\n0.815969 0.015551 0.020758 O\n0.986659 0.546618 0.095680 O\n0.588695 0.101124 0.101046 O\n0.367687 0.301079 0.040355 O\n0.906916 0.060007 0.202127 O\n0.306857 0.659756 0.002123 O\n0.592000 0.592221 0.098825 O\n0.768791 0.371640 0.176114 O\n0.608031 0.853824 0.107078 O\n0.967674 0.700763 0.240499 O\n0.252304 0.107537 0.164229 O\n0.011685 0.303981 0.102323 O\n0.416205 0.415415 0.221206 O\n0.003645 0.806447 0.096541 O\n0.604027 0.206616 0.296670 O\n0.895917 0.142455 0.395293 O\n0.296354 0.741782 0.194393 O\n0.852874 0.504632 0.366672 O\n0.611700 0.704111 0.302300 O\n0.586809 0.946692 0.295797 O\n0.208225 0.253969 0.307010 O\n0.190029 0.501229 0.301652 O\n0.567035 0.101123 0.440469 O\n0.509121 0.457886 0.403136 O\n0.191968 0.992337 0.298821 O\n0.796998 0.394538 0.505626 O\n0.368589 0.771460 0.376097 O\n0.967040 0.181328 0.577772 O\n0.807384 0.654052 0.507141 O\n0.789445 0.901742 0.501246 O\n0.208174 0.104599 0.504675 O\n0.188119 0.347107 0.494644 O\n0.627098 0.221007 0.622581 O\n0.016015 0.815149 0.420822 O\n0.202444 0.605943 0.497489 O\n0.803389 0.005014 0.696157 O\n0.493710 0.541573 0.595126 O\n0.452206 0.907475 0.564136 O\n0.810562 0.497251 0.696809 O\n0.788552 0.744206 0.696020 O\n0.410150 0.054722 0.706015 O\n0.390723 0.301429 0.700309 O\n0.157568 0.494377 0.639029 O\n0.705274 0.259770 0.803143 O\n0.106914 0.859978 0.602037 O\n0.391532 0.792210 0.698810 O\n0.994563 0.193604 0.896197 O\n0.573372 0.569363 0.775537 O\n0.988590 0.700874 0.900909 O\n0.767900 0.900622 0.840176 O\n0.042492 0.309419 0.758623 O\n0.386555 0.146594 0.895763 O\n0.216377 0.615479 0.820678 O\n0.402662 0.406120 0.896064 O\n0.096278 0.941602 0.794328 O\n0.696180 0.341825 0.994405 O\n0.652228 0.707433 0.964224 O\n0.411714 0.904006 0.902331 O\n0.007877 0.453795 0.906040 O\n0.168471 0.971459 0.975976 O\n",
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"elements": [
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"V",
"O"
],
"chemical_system": "Li-Na-O-V",
"density": 2.7956431130378414,
"density_atomic": 0.07187712745653305,
"volume": 1391.2631672777125,
"volume_molar": 8.378382627549811,
"formula_full": "Na14 Li6 V20 O60",
"formula_reduced": "Na7Li3V10O30",
"formula_anonymous": "A3B7C10D30",
"energy": -746.96658931,
"energy_per_atom": -7.4696658931,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -671.74658931,
"band_gap": 2.8056,
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"is_magnetic": false,
"total_magnetization": 0.0007045,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.505000Z",
"spacegroup": 1
},
{
"id": "mp-1206067",
"created_at": "2022-09-04T14:47:58.292629Z",
"structure_string": "Nd2 Cl2 O4\n1.0\n4.340600 0.000000 0.000000\n0.000000 5.103312 0.000000\n0.000000 2.077100 6.262941\nNd Cl O\n2 2 4\ndirect\n0.250000 0.178203 0.667282 Nd\n0.750000 0.821797 0.332718 Nd\n0.250000 0.213797 0.086991 Cl\n0.750000 0.786203 0.913009 Cl\n0.250000 0.754429 0.547188 O\n0.750000 0.245571 0.452812 O\n0.250000 0.616887 0.376879 O\n0.750000 0.383113 0.623121 O\n",
"nsites": 8,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Nd-O",
"density": 5.067654812223105,
"density_atomic": 0.05766466587655438,
"volume": 138.73313715414562,
"volume_molar": 10.443381000233135,
"formula_full": "Nd2 Cl2 O4",
"formula_reduced": "NdClO2",
"formula_anonymous": "ABC2",
"energy": -53.03250695,
"energy_per_atom": -6.62906336875,
"energy_above_hull": null,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:38:29.508000Z",
"spacegroup": 11
},
{
"id": "mp-1022952",
"created_at": "2022-09-04T14:48:00.030002Z",
"structure_string": "Mg12 Mn2 B2\n1.0\n4.674500 0.000000 0.000000\n0.000000 6.060148 0.000000\n0.000000 0.000000 10.518294\nMg Mn B\n12 2 2\ndirect\n0.500000 0.249678 0.416913 Mg\n0.500000 0.750322 0.416913 Mg\n0.000000 0.744823 0.088363 Mg\n0.000000 0.255177 0.088363 Mg\n0.000000 0.000000 0.327960 Mg\n0.000000 0.500000 0.323239 Mg\n0.500000 0.749678 0.916913 Mg\n0.500000 0.250322 0.916913 Mg\n0.000000 0.244823 0.588363 Mg\n0.000000 0.755177 0.588363 Mg\n0.000000 0.500000 0.827960 Mg\n0.000000 0.000000 0.823239 Mg\n0.500000 0.000000 0.168684 Mn\n0.500000 0.500000 0.668684 Mn\n0.500000 0.500000 0.169562 B\n0.500000 0.000000 0.669562 B\n",
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"elements": [
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],
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"density": 2.3582402374221036,
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"volume": 297.9639345654448,
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"formula_full": "Mg12 Mn2 B2",
"formula_reduced": "Mg6MnB",
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"updated_at": "2021-11-28T01:38:29.509000Z",
"spacegroup": 38
}
]
}