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{
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"results": [
{
"id": "mp-27871",
"created_at": "2022-09-04T14:40:14.314706Z",
"structure_string": "Rh2 Br6\n1.0\n5.576153 3.219124 0.000000\n-5.576153 3.219124 0.000000\n0.000000 2.133430 6.661815\nRh Br\n2 6\ndirect\n0.166663 0.833337 0.000000 Rh\n0.833337 0.166663 0.000000 Rh\n0.430194 0.075653 0.210986 Br\n0.924347 0.569806 0.789014 Br\n0.215650 0.215650 0.788582 Br\n0.784350 0.784350 0.211418 Br\n0.075653 0.430194 0.210986 Br\n0.569806 0.924347 0.789014 Br\n",
"nsites": 8,
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"elements": [
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"Br"
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"formula_full": "Rh2 Br6",
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{
"id": "mp-676864",
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"structure_string": "K6 Nd6 I20\n1.0\n14.469599 0.000000 0.000000\n0.000000 9.102952 0.000000\n0.000000 0.555519 9.983852\nK Nd I\n6 6 20\ndirect\n0.844914 0.204330 0.281750 K\n0.344914 0.795670 0.718250 K\n0.657781 0.709694 0.754864 K\n0.686464 0.738863 0.264619 K\n0.186464 0.261137 0.735381 K\n0.157781 0.290306 0.245136 K\n0.812497 0.270779 0.802900 Nd\n0.568498 0.175892 0.948992 Nd\n0.068498 0.824108 0.051008 Nd\n0.312497 0.729221 0.197100 Nd\n0.988211 0.688416 0.534308 Nd\n0.488211 0.311584 0.465692 Nd\n0.989601 0.174000 0.985214 I\n0.322064 0.084843 0.445896 I\n0.606498 0.110584 0.273987 I\n0.553908 0.039845 0.664817 I\n0.250644 0.018747 0.033691 I\n0.750644 0.981253 0.966309 I\n0.053908 0.960155 0.335183 I\n0.106498 0.889416 0.726013 I\n0.822064 0.915157 0.554104 I\n0.489601 0.826000 0.014786 I\n0.475843 0.672366 0.442361 I\n0.197257 0.558461 0.988537 I\n0.919984 0.596701 0.831792 I\n0.926291 0.605190 0.234941 I\n0.199547 0.588896 0.455597 I\n0.699547 0.411104 0.544403 I\n0.426291 0.394810 0.765059 I\n0.419984 0.403299 0.168208 I\n0.697257 0.441539 0.011463 I\n0.975843 0.327634 0.557639 I\n",
"nsites": 32,
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"elements": [
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"Nd",
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],
"chemical_system": "I-K-Nd",
"density": 4.593995564162989,
"density_atomic": 0.024333977134428406,
"volume": 1315.033700542337,
"volume_molar": 24.747868902530133,
"formula_full": "K6 Nd6 I20",
"formula_reduced": "K3Nd3I10",
"formula_anonymous": "A3B3C10",
"energy": -115.98834084,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.769000Z",
"spacegroup": 4
},
{
"id": "mp-1069250",
"created_at": "2022-09-04T14:40:14.336771Z",
"structure_string": "Hg1 N1 Cl3\n1.0\n4.130240 0.000000 0.000000\n0.000000 4.130240 0.000000\n0.000000 0.000000 8.011948\nHg N Cl\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 N\n0.500000 0.500000 0.000000 Cl\n0.000000 0.000000 0.706638 Cl\n0.000000 0.000000 0.293362 Cl\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Cl-Hg-N",
"density": 3.8994691757749895,
"density_atomic": 0.03658316751176789,
"volume": 136.67487918840337,
"volume_molar": 16.461507216571192,
"formula_full": "Hg1 N1 Cl3",
"formula_reduced": "HgNCl3",
"formula_anonymous": "ABC3",
"energy": -11.6122232,
"energy_per_atom": -2.32244464,
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"energy_uncorrected": -9.7702232,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.3196951,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.065000Z",
"spacegroup": 123
},
{
"id": "mp-1210573",
"created_at": "2022-09-04T14:40:14.357558Z",
"structure_string": "Mg2 Cr2 Si4 O12\n1.0\n-0.297510 0.000021 5.382774\n-4.754978 4.522787 1.517505\n-4.754986 -4.522794 1.517484\nMg Cr Si O\n2 2 4 12\ndirect\n0.249980 0.596786 0.403222 Mg\n0.750011 0.403200 0.596832 Mg\n0.750085 0.767290 0.232540 Cr\n0.249863 0.232684 0.767455 Cr\n0.273915 0.116819 0.294103 Si\n0.726059 0.883177 0.705878 Si\n0.226096 0.705918 0.883164 Si\n0.773950 0.294095 0.116847 Si\n0.934783 0.853083 0.855155 O\n0.065195 0.146958 0.144873 O\n0.565201 0.144867 0.146915 O\n0.434762 0.855184 0.853012 O\n0.152469 0.293712 0.466804 O\n0.847555 0.706257 0.533222 O\n0.347555 0.533215 0.706261 O\n0.652445 0.466759 0.293752 O\n0.350042 0.877754 0.371784 O\n0.650009 0.122238 0.628177 O\n0.149946 0.628183 0.122237 O\n0.850079 0.371821 0.877767 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Mg-O-Si",
"density": 3.336128847622222,
"density_atomic": 0.08793613789568587,
"volume": 227.43778017320903,
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"formula_full": "Mg2 Cr2 Si4 O12",
"formula_reduced": "MgCr(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -163.16956865000003,
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"updated_at": "2021-11-28T01:34:51.741000Z",
"spacegroup": 15
},
{
"id": "mp-1246159",
"created_at": "2022-09-04T14:40:14.525899Z",
"structure_string": "Zn16 C4 N16\n1.0\n9.844496 0.000000 0.000000\n0.000000 3.125183 0.000000\n0.000000 0.000000 13.858374\nZn C N\n16 4 16\ndirect\n0.099590 0.250000 0.170716 Zn\n0.599590 0.250000 0.329284 Zn\n0.900410 0.750000 0.829284 Zn\n0.400410 0.750000 0.670716 Zn\n0.882773 0.250000 0.021147 Zn\n0.382773 0.250000 0.478853 Zn\n0.117227 0.750000 0.978853 Zn\n0.617227 0.750000 0.521147 Zn\n0.392122 0.250000 0.862126 Zn\n0.892122 0.250000 0.637874 Zn\n0.607878 0.750000 0.137874 Zn\n0.107878 0.750000 0.362126 Zn\n0.154176 0.250000 0.792289 Zn\n0.654176 0.250000 0.707711 Zn\n0.845824 0.750000 0.207711 Zn\n0.345824 0.750000 0.292289 Zn\n0.368489 0.250000 0.056680 C\n0.868489 0.250000 0.443320 C\n0.631511 0.750000 0.943320 C\n0.131511 0.750000 0.556680 C\n0.716866 0.250000 0.216984 N\n0.216866 0.250000 0.283016 N\n0.283134 0.750000 0.783016 N\n0.783134 0.750000 0.716984 N\n0.003246 0.250000 0.892938 N\n0.503246 0.250000 0.607062 N\n0.996754 0.750000 0.107062 N\n0.496754 0.750000 0.392938 N\n0.272334 0.250000 0.997978 N\n0.772334 0.250000 0.502022 N\n0.727666 0.750000 0.002022 N\n0.227666 0.750000 0.497978 N\n0.464303 0.250000 0.112830 N\n0.964303 0.250000 0.387170 N\n0.535697 0.750000 0.887170 N\n0.035697 0.750000 0.612830 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"C",
"N"
],
"chemical_system": "C-N-Zn",
"density": 5.135845020612597,
"density_atomic": 0.08443476191360919,
"volume": 426.3646771081559,
"volume_molar": 7.132300279547957,
"formula_full": "Zn16 C4 N16",
"formula_reduced": "Zn4CN4",
"formula_anonymous": "AB4C4",
"energy": -189.98962962,
"energy_per_atom": -5.277489711666666,
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"updated_at": "2021-11-28T01:34:53.304000Z",
"spacegroup": 62
},
{
"id": "mp-1174676",
"created_at": "2022-09-04T14:40:14.541149Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.971628 0.000000 0.000000\n0.141821 8.085873 0.000000\n0.777459 2.141641 10.410012\nLi Mn Co O\n8 2 4 14\ndirect\n0.150089 0.076369 0.713059 Li\n0.863280 0.928325 0.281662 Li\n0.563412 0.774715 0.857056 Li\n0.710829 0.367208 0.575116 Li\n0.430895 0.218514 0.143587 Li\n0.272413 0.636267 0.436239 Li\n0.005332 0.496660 0.000313 Li\n0.158413 0.568736 0.706022 Li\n0.004102 0.000868 0.999818 Mn\n0.707333 0.849983 0.574428 Mn\n0.423431 0.712119 0.143783 Co\n0.854370 0.428395 0.286794 Co\n0.585595 0.298453 0.850824 Co\n0.271672 0.144956 0.430355 Co\n0.599609 0.053395 0.860720 O\n0.247917 0.899706 0.445046 O\n0.028012 0.756306 0.002936 O\n0.167987 0.318776 0.725660 O\n0.877945 0.187103 0.293048 O\n0.722806 0.625031 0.568006 O\n0.452313 0.473628 0.151356 O\n0.685080 0.100438 0.561571 O\n0.401878 0.951781 0.142564 O\n0.173863 0.826508 0.696470 O\n0.263712 0.383923 0.420847 O\n0.980016 0.242244 0.995318 O\n0.832443 0.668842 0.276755 O\n0.565253 0.510747 0.860647 O\n",
"nsites": 28,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.149977938052227,
"density_atomic": 0.11194003633676886,
"volume": 250.13391916152935,
"volume_molar": 5.379791678718539,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.53339752,
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"updated_at": "2021-11-28T01:34:58.722000Z",
"spacegroup": 1
},
{
"id": "mp-1183676",
"created_at": "2022-09-04T14:40:14.558686Z",
"structure_string": "Cd2 In6\n1.0\n3.252422 -5.633360 0.000000\n3.252422 5.633360 0.000000\n0.000000 0.000000 5.911162\nCd In\n2 6\ndirect\n0.333333 0.666667 0.750000 Cd\n0.666667 0.333333 0.250000 Cd\n0.168281 0.336562 0.250000 In\n0.663438 0.831719 0.250000 In\n0.168281 0.831719 0.250000 In\n0.831719 0.663438 0.750000 In\n0.336562 0.168281 0.750000 In\n0.831719 0.168281 0.750000 In\n",
"nsites": 8,
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"elements": [
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"density": 7.004703041086342,
"density_atomic": 0.0369328424895754,
"volume": 216.60937693214558,
"volume_molar": 16.305651972765972,
"formula_full": "Cd2 In6",
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"energy": -17.95792081,
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"updated_at": "2021-11-28T01:34:52.038000Z",
"spacegroup": 194
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{
"id": "mp-722979",
"created_at": "2022-09-04T14:40:14.317473Z",
"structure_string": "K4 Zn2 H16 N8\n1.0\n-6.932090 0.000000 0.000000\n3.266874 6.751368 0.000000\n-0.824459 -2.398237 -7.724727\nK Zn H N\n4 2 16 8\ndirect\n0.251738 0.502388 0.139383 K\n0.748262 0.497612 0.860617 K\n0.306395 0.574204 0.687559 K\n0.693605 0.425796 0.312441 K\n0.223356 0.106756 0.765026 Zn\n0.776644 0.893244 0.234974 Zn\n0.080465 0.798783 0.083806 H\n0.919535 0.201217 0.916194 H\n0.095784 0.833535 0.287234 H\n0.904216 0.166465 0.712766 H\n0.484137 0.102193 0.948749 H\n0.515863 0.897807 0.051251 H\n0.286432 0.112059 0.062973 H\n0.713568 0.887941 0.937027 H\n0.316581 0.164499 0.478244 H\n0.683419 0.835501 0.521756 H\n0.513355 0.140316 0.540666 H\n0.486645 0.859684 0.459334 H\n0.096423 0.207053 0.353381 H\n0.903577 0.792947 0.646619 H\n0.094281 0.744381 0.547637 H\n0.905719 0.255619 0.452363 H\n0.012486 0.245984 0.816184 N\n0.987514 0.754016 0.183816 N\n0.401212 0.192776 0.989191 N\n0.598788 0.807224 0.010809 N\n0.424864 0.225596 0.580987 N\n0.575136 0.774404 0.419013 N\n0.043338 0.786694 0.670974 N\n0.956662 0.213306 0.329026 N\n",
"nsites": 30,
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"elements": [
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],
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"formula_full": "K4 Zn2 H16 N8",
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{
"id": "mp-1214341",
"created_at": "2022-09-04T14:40:14.322042Z",
"structure_string": "Ca6 Mn2 H6 S4 O28\n1.0\n4.613125 -7.990167 0.000000\n4.613125 7.990167 0.000000\n0.000000 0.000000 10.779708\nCa Mn H S O\n6 2 6 4 28\ndirect\n0.279690 0.139845 0.250000 Ca\n0.860155 0.139845 0.250000 Ca\n0.139845 0.279690 0.750000 Ca\n0.860155 0.720310 0.250000 Ca\n0.139845 0.860155 0.750000 Ca\n0.720310 0.860155 0.750000 Ca\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.075684 0.537842 0.250000 H\n0.462158 0.537842 0.250000 H\n0.537842 0.075684 0.750000 H\n0.462158 0.924316 0.250000 H\n0.537842 0.462158 0.750000 H\n0.924316 0.462158 0.750000 H\n0.333333 0.666667 0.559810 S\n0.333333 0.666667 0.940190 S\n0.666667 0.333333 0.440190 S\n0.666667 0.333333 0.059810 S\n0.333333 0.666667 0.077516 O\n0.333333 0.666667 0.422484 O\n0.666667 0.333333 0.922484 O\n0.666667 0.333333 0.577516 O\n0.086226 0.172451 0.118317 O\n0.827549 0.913774 0.118317 O\n0.086226 0.172451 0.381683 O\n0.172451 0.086226 0.881683 O\n0.086226 0.913774 0.118317 O\n0.827549 0.913774 0.381683 O\n0.913774 0.827549 0.881683 O\n0.172451 0.086226 0.618317 O\n0.086226 0.913774 0.381683 O\n0.913774 0.827549 0.618317 O\n0.913774 0.086226 0.881683 O\n0.913774 0.086226 0.618317 O\n0.491553 0.245776 0.106394 O\n0.754224 0.245776 0.106394 O\n0.491553 0.245776 0.393606 O\n0.245776 0.491553 0.893606 O\n0.754224 0.508447 0.106394 O\n0.754224 0.245776 0.393606 O\n0.245776 0.754224 0.893606 O\n0.245776 0.491553 0.606394 O\n0.754224 0.508447 0.393606 O\n0.245776 0.754224 0.606394 O\n0.508447 0.754224 0.893606 O\n0.508447 0.754224 0.606394 O\n",
"nsites": 46,
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"volume": 794.6722938695661,
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"formula_full": "Ca6 Mn2 H6 S4 O28",
"formula_reduced": "Ca3MnH3(SO7)2",
"formula_anonymous": "AB2C3D3E14",
"energy": -268.67868816,
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},
{
"id": "mp-861947",
"created_at": "2022-09-04T14:40:14.330197Z",
"structure_string": "Li1 Pm2 Ga1\n1.0\n0.000000 3.696808 3.696808\n3.696808 0.000000 3.696808\n3.696808 3.696808 0.000000\nLi Pm Ga\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Ga\n",
"nsites": 4,
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],
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},
{
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"structure_string": "Cu4 H8 C4 S8 N4\n1.0\n5.961385 0.000000 0.000000\n0.000000 6.813245 0.000000\n0.000000 0.000000 9.611268\nCu H C S N\n4 8 4 8 4\ndirect\n0.093680 0.740059 0.630094 Cu\n0.406320 0.259941 0.130094 Cu\n0.593680 0.759941 0.369906 Cu\n0.906320 0.240059 0.869906 Cu\n0.342507 0.870558 0.839703 H\n0.157493 0.129442 0.339703 H\n0.842507 0.629442 0.160297 H\n0.657493 0.370558 0.660297 H\n0.599105 0.945743 0.911116 H\n0.900895 0.054257 0.411116 H\n0.099105 0.554257 0.088884 H\n0.400895 0.445743 0.588884 H\n0.586563 0.938261 0.697512 C\n0.913437 0.061739 0.197512 C\n0.086563 0.561739 0.302488 C\n0.413437 0.438261 0.802488 C\n0.413779 0.891832 0.557691 S\n0.086221 0.108168 0.057691 S\n0.913779 0.608168 0.442309 S\n0.586221 0.391832 0.942309 S\n0.139471 0.522399 0.821289 S\n0.360529 0.477601 0.321289 S\n0.639471 0.977601 0.178711 S\n0.860529 0.022399 0.678711 S\n0.503433 0.918468 0.825127 N\n0.996567 0.081532 0.325127 N\n0.003433 0.581532 0.174873 N\n0.496567 0.418468 0.674873 N\n",
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],
"chemical_system": "C-Cu-H-N-S",
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"formula_full": "Cu4 H8 C4 S8 N4",
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},
{
"id": "mp-756601",
"created_at": "2022-09-04T14:40:14.368304Z",
"structure_string": "Li4 Ti1 Ni3 O8\n1.0\n2.912785 1.633132 9.681014\n-2.912820 1.633136 9.681022\n-0.000024 -0.103248 14.539651\nLi Ti Ni O\n4 1 3 8\ndirect\n0.999995 0.499997 0.500004 Li\n0.999996 0.000001 0.500002 Li\n0.499999 0.500005 0.499996 Li\n0.499992 0.000000 0.500004 Li\n0.999997 0.000002 0.000001 Ti\n0.000093 0.499930 0.999991 Ni\n0.499999 0.500002 0.999998 Ni\n0.499952 0.000068 0.999989 Ni\n0.005351 0.524081 0.234875 O\n0.994645 0.475917 0.765129 O\n0.995101 0.995130 0.268036 O\n0.511345 0.511381 0.727612 O\n0.004894 0.004871 0.731966 O\n0.488648 0.488620 0.272390 O\n0.524098 0.005360 0.234857 O\n0.475893 0.994636 0.765150 O\n",
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"elements": [
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],
"chemical_system": "Li-Ni-O-Ti",
"density": 4.373941929026494,
"density_atomic": 0.11099309985511413,
"volume": 144.15310520100573,
"volume_molar": 5.425689315697154,
"formula_full": "Li4 Ti1 Ni3 O8",
"formula_reduced": "Li4TiNi3O8",
"formula_anonymous": "AB3C4D8",
"energy": -104.32667098,
"energy_per_atom": -6.52041693625,
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"updated_at": "2021-11-28T01:34:50.188000Z",
"spacegroup": 166
}
]
}