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{
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{
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"formula_full": "Sr1 Nd1 Zr1 Ni1 O6",
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{
"id": "mp-1518683",
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"structure_string": "Sr1 Nd1 Zr1 Ti1 O6\n1.0\n0.000000 -4.059357 -4.059357\n4.059357 0.000000 -4.059357\n4.059357 -4.059357 0.000000\nSr Nd Zr Ti O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Nd\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ti\n0.756833 0.243167 0.243167 O\n0.243167 0.756833 0.756833 O\n0.756833 0.243167 0.756833 O\n0.243167 0.756833 0.243167 O\n0.756833 0.756833 0.243167 O\n0.243167 0.243167 0.756833 O\n",
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"formula_full": "Sr1 Nd1 Zr1 Ti1 O6",
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{
"id": "mp-16830",
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"structure_string": "Sr1 Ni12 B6\n1.0\n3.712556 -4.782639 0.000000\n3.712556 4.782639 0.000000\n-2.448599 0.000000 5.537244\nSr Ni B\n1 12 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.131375 0.500000 0.868625 Ni\n0.187733 0.460315 0.460315 Ni\n0.500000 0.868625 0.131375 Ni\n0.460315 0.187733 0.460315 Ni\n0.539685 0.812267 0.539685 Ni\n0.812267 0.539685 0.539685 Ni\n0.539685 0.539685 0.812267 Ni\n0.500000 0.131375 0.868625 Ni\n0.868625 0.500000 0.131375 Ni\n0.131375 0.868625 0.500000 Ni\n0.460315 0.460315 0.187733 Ni\n0.868625 0.131375 0.500000 Ni\n0.766387 0.766387 0.340871 B\n0.233613 0.659129 0.233613 B\n0.233613 0.233613 0.659129 B\n0.659129 0.233613 0.233613 B\n0.340871 0.766387 0.766387 B\n0.766387 0.340871 0.766387 B\n",
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"density": 7.235486389825368,
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"volume": 196.6365614244313,
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"formula_full": "Sr1 Ni12 B6",
"formula_reduced": "Sr(Ni2B)6",
"formula_anonymous": "AB6C12",
"energy": -117.66904075,
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{
"id": "mp-12520",
"created_at": "2022-09-04T14:41:55.885871Z",
"structure_string": "Sr2 Ni4 Ge2\n1.0\n2.065369 -3.577324 0.000000\n2.065369 3.577324 0.000000\n0.000000 0.000000 10.499702\nSr Ni Ge\n2 4 2\ndirect\n0.666667 0.333333 0.750000 Sr\n0.333333 0.666667 0.250000 Sr\n0.666667 0.333333 0.034558 Ni\n0.333333 0.666667 0.534558 Ni\n0.333333 0.666667 0.965442 Ni\n0.666667 0.333333 0.465442 Ni\n0.000000 0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n",
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"elements": [
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"density": 5.943042913839316,
"density_atomic": 0.051561683379356966,
"volume": 155.15397240119682,
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"formula_full": "Sr2 Ni4 Ge2",
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"updated_at": "2021-11-28T01:35:31.692000Z",
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{
"id": "mp-863262",
"created_at": "2022-09-04T14:42:24.856395Z",
"structure_string": "Sr2 Ni4 P4 H8 O20\n1.0\n-0.000124 6.099939 -0.000069\n-9.019345 0.000184 -0.009211\n1.451422 3.049862 6.780238\nSr Ni P H O\n2 4 4 8 20\ndirect\n0.499986 0.500059 0.000002 Sr\n0.999993 0.999960 0.999964 Sr\n0.000069 0.000130 0.500036 Ni\n0.500143 0.999935 0.499969 Ni\n0.500030 0.500068 0.500085 Ni\n0.000414 0.499727 0.499696 Ni\n0.888820 0.698604 0.222329 P\n0.388872 0.198582 0.222257 P\n0.611143 0.801400 0.777687 P\n0.111092 0.301416 0.777755 P\n0.897101 0.357613 0.205718 H\n0.397128 0.857595 0.205700 H\n0.602808 0.142379 0.794252 H\n0.102778 0.642386 0.794277 H\n0.817228 0.258715 0.365472 H\n0.317213 0.758755 0.365501 H\n0.682648 0.241294 0.634591 H\n0.182670 0.741237 0.634549 H\n0.998346 0.706796 0.003149 O\n0.498361 0.206806 0.003113 O\n0.501560 0.793232 0.996883 O\n0.001545 0.293221 0.996921 O\n0.831187 0.870358 0.337781 O\n0.331196 0.370303 0.337769 O\n0.668933 0.629648 0.662232 O\n0.168932 0.129699 0.662240 O\n0.820078 0.366198 0.359871 O\n0.320119 0.866232 0.359866 O\n0.679920 0.133800 0.640120 O\n0.179879 0.633751 0.640128 O\n0.074351 0.616775 0.273089 O\n0.574354 0.116811 0.273078 O\n0.652580 0.616734 0.273143 O\n0.152609 0.116781 0.273096 O\n0.847340 0.883310 0.726929 O\n0.347318 0.383257 0.726972 O\n0.425632 0.883243 0.726888 O\n0.925629 0.383199 0.726893 O\n",
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"formula_full": "Sr2 Ni4 P4 H8 O20",
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"spacegroup": 12
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{
"id": "mp-1342532",
"created_at": "2022-09-04T14:48:26.648944Z",
"structure_string": "Sr2 Ni4 P4 O16\n1.0\n5.512093 0.000000 0.000000\n-0.972099 6.818817 0.000000\n-1.765517 -3.648301 8.328162\nSr Ni P O\n2 4 4 16\ndirect\n0.241083 0.752651 0.446858 Sr\n0.758917 0.247349 0.553142 Sr\n0.511762 0.764203 0.839538 Ni\n0.141847 0.795052 0.061193 Ni\n0.858153 0.204948 0.938807 Ni\n0.488238 0.235797 0.160462 Ni\n0.891670 0.686584 0.742147 P\n0.108330 0.313416 0.257853 P\n0.346581 0.220741 0.805726 P\n0.653419 0.779259 0.194274 P\n0.663160 0.828110 0.625531 O\n0.336840 0.171890 0.374469 O\n0.246772 0.374193 0.635584 O\n0.753228 0.625807 0.364416 O\n0.146498 0.780877 0.701813 O\n0.853502 0.219123 0.298187 O\n0.842917 0.463615 0.737114 O\n0.157083 0.536385 0.262886 O\n0.545041 0.077210 0.803135 O\n0.454959 0.922790 0.196865 O\n0.118699 0.312835 0.091372 O\n0.881301 0.687165 0.908628 O\n0.491986 0.674434 0.070407 O\n0.121685 0.084599 0.869037 O\n0.878315 0.915401 0.130963 O\n0.508014 0.325566 0.929593 O\n",
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{
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"structure_string": "Sr2 Ni4 P4 O16\n1.0\n5.411705 -0.019136 -1.047023\n-1.438999 6.280299 -2.434823\n-0.006758 -0.098788 9.261513\nSr Ni P O\n2 4 4 16\ndirect\n0.241083 0.199508 0.446858 Sr\n0.758918 0.800491 0.553142 Sr\n0.511762 0.603742 0.839538 Ni\n0.141847 0.856245 0.061193 Ni\n0.858153 0.143754 0.938806 Ni\n0.488238 0.396259 0.160462 Ni\n0.891670 0.428731 0.742147 P\n0.108330 0.571269 0.257853 P\n0.346581 0.026467 0.805726 P\n0.653419 0.973533 0.194274 P\n0.663160 0.453641 0.625531 O\n0.336840 0.546359 0.374468 O\n0.246772 0.009777 0.635584 O\n0.753229 0.990223 0.364416 O\n0.146498 0.482690 0.701813 O\n0.853503 0.517310 0.298187 O\n0.842917 0.200728 0.737114 O\n0.157084 0.799272 0.262886 O\n0.545041 0.880345 0.803135 O\n0.454959 0.119655 0.196865 O\n0.118699 0.404207 0.091372 O\n0.881301 0.595793 0.908628 O\n0.491986 0.744841 0.070407 O\n0.121685 0.953637 0.869037 O\n0.878315 0.046363 0.130963 O\n0.508015 0.255159 0.929593 O\n",
"nsites": 26,
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"formula_full": "Sr2 Ni4 P4 O16",
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"energy": -192.99228818,
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{
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"structure_string": "Sr2 Ni4 P4 O16\n1.0\n5.509199 0.000000 0.000000\n-0.970107 6.817869 0.000000\n-1.766073 -3.638577 8.326216\nSr Ni P O\n2 4 4 16\ndirect\n0.240610 0.306632 0.446214 Sr\n0.759390 0.693368 0.553786 Sr\n0.510931 0.925326 0.839136 Ni\n0.489069 0.074674 0.160864 Ni\n0.858135 0.265735 0.939323 Ni\n0.141865 0.734265 0.060677 Ni\n0.891043 0.945257 0.741778 P\n0.108957 0.054743 0.258222 P\n0.346490 0.415473 0.805730 P\n0.653510 0.584527 0.194270 P\n0.661547 0.202413 0.625481 O\n0.338453 0.797587 0.374519 O\n0.247370 0.738914 0.635161 O\n0.752630 0.261086 0.364839 O\n0.145312 0.081646 0.700848 O\n0.854688 0.918354 0.299152 O\n0.843683 0.726558 0.737260 O\n0.156317 0.273442 0.262740 O\n0.545513 0.272861 0.804233 O\n0.454487 0.727139 0.195767 O\n0.119022 0.220857 0.091690 O\n0.880978 0.779143 0.908310 O\n0.492832 0.602456 0.070796 O\n0.507168 0.397544 0.929204 O\n0.878810 0.783630 0.131242 O\n0.121190 0.216370 0.868758 O\n",
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"formula_full": "Sr2 Ni4 P4 O16",
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},
{
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"structure_string": "Sr2 Ni8 Sn4\n1.0\n-3.943054 3.943054 3.902337\n3.943054 -3.943054 3.902337\n3.943054 3.943054 -3.902337\nSr Ni Sn\n2 8 4\ndirect\n0.250000 0.250000 0.000000 Sr\n0.750000 0.750000 0.000000 Sr\n0.201496 0.973965 0.500000 Ni\n0.701496 0.201496 0.227531 Ni\n0.973965 0.473965 0.772469 Ni\n0.473965 0.701496 0.500000 Ni\n0.526035 0.298504 0.500000 Ni\n0.298504 0.798504 0.772469 Ni\n0.798504 0.026035 0.500000 Ni\n0.026035 0.526035 0.227531 Ni\n0.840245 0.659755 0.500000 Sn\n0.659755 0.159755 0.819511 Sn\n0.340245 0.840245 0.180489 Sn\n0.159755 0.340245 0.500000 Sn\n",
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"elements": [
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"density": 7.660768268192533,
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"volume": 242.6890672763586,
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"formula_full": "Sr2 Ni8 Sn4",
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"energy": -70.08988024,
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{
"id": "mp-646605",
"created_at": "2022-09-04T14:46:38.195098Z",
"structure_string": "Sr4 Ni8 Te12 Cl8 O32\n1.0\n9.008914 0.000000 0.000000\n0.000000 6.736471 0.000000\n0.000000 6.050499 18.477727\nSr Ni Te Cl O\n4 8 12 8 32\ndirect\n0.411650 0.016916 0.723433 Sr\n0.588350 0.983084 0.276567 Sr\n0.911650 0.983084 0.776567 Sr\n0.088350 0.016916 0.223433 Sr\n0.251655 0.577234 0.319848 Ni\n0.751654 0.422766 0.180152 Ni\n0.959348 0.315528 0.319886 Ni\n0.040652 0.684472 0.680114 Ni\n0.748345 0.422766 0.680152 Ni\n0.248345 0.577234 0.819848 Ni\n0.459348 0.684472 0.180114 Ni\n0.540652 0.315528 0.819886 Ni\n0.394159 0.595242 0.635096 Te\n0.074427 0.291774 0.607462 Te\n0.425573 0.291774 0.107462 Te\n0.776166 0.957357 0.112231 Te\n0.925573 0.708226 0.392538 Te\n0.276166 0.042643 0.387769 Te\n0.605841 0.404758 0.364904 Te\n0.574427 0.708226 0.892538 Te\n0.223834 0.042643 0.887769 Te\n0.894159 0.404758 0.864904 Te\n0.723834 0.957357 0.612231 Te\n0.105841 0.595242 0.135096 Te\n0.905490 0.239823 0.448156 Cl\n0.797997 0.558751 0.050763 Cl\n0.094510 0.760177 0.551844 Cl\n0.594510 0.239823 0.948156 Cl\n0.405490 0.760177 0.051844 Cl\n0.702003 0.558751 0.550763 Cl\n0.202003 0.441249 0.949237 Cl\n0.297997 0.441249 0.449237 Cl\n0.019720 0.124093 0.870515 O\n0.944411 0.991311 0.335446 O\n0.980280 0.875907 0.129485 O\n0.521113 0.381734 0.180287 O\n0.213720 0.889930 0.820692 O\n0.231260 0.672058 0.202005 O\n0.268740 0.672058 0.702005 O\n0.811018 0.721347 0.679853 O\n0.768740 0.327942 0.797995 O\n0.286280 0.889930 0.320692 O\n0.475664 0.586585 0.295621 O\n0.021113 0.618266 0.319713 O\n0.786280 0.110070 0.179308 O\n0.771323 0.683618 0.857641 O\n0.731260 0.327942 0.297995 O\n0.024336 0.586585 0.795621 O\n0.975664 0.413415 0.204379 O\n0.728677 0.683618 0.357641 O\n0.978887 0.381734 0.680287 O\n0.444411 0.008689 0.164554 O\n0.478887 0.618266 0.819713 O\n0.311018 0.278653 0.820147 O\n0.055589 0.008689 0.664554 O\n0.555589 0.991311 0.835446 O\n0.271323 0.316382 0.642359 O\n0.713720 0.110070 0.679308 O\n0.480280 0.124093 0.370515 O\n0.519720 0.875907 0.629485 O\n0.688982 0.721347 0.179853 O\n0.228677 0.316382 0.142359 O\n0.188982 0.278653 0.320147 O\n0.524336 0.413415 0.704379 O\n",
"nsites": 64,
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"elements": [
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],
"chemical_system": "Cl-Ni-O-Sr-Te",
"density": 4.65982088314783,
"density_atomic": 0.05707245338174044,
"volume": 1121.381615959687,
"volume_molar": 10.55174677653984,
"formula_full": "Sr4 Ni8 Te12 Cl8 O32",
"formula_reduced": "SrNi2Te3(ClO4)2",
"formula_anonymous": "AB2C2D3E8",
"energy": -374.23805606,
"energy_per_atom": -5.8474696259375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.01405606,
"band_gap": 3.1308,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.999592,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.426000Z",
"spacegroup": 14
},
{
"id": "mp-12521",
"created_at": "2022-09-04T14:39:35.868456Z",
"structure_string": "Sr2 Ni6 Ge4\n1.0\n2.029737 -3.515608 0.000000\n2.029737 3.515608 0.000000\n0.000000 0.000000 14.216177\nSr Ni Ge\n2 6 4\ndirect\n0.000000 0.000000 0.750000 Sr\n0.000000 0.000000 0.250000 Sr\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.333333 0.666667 0.428352 Ni\n0.666667 0.333333 0.928352 Ni\n0.333333 0.666667 0.071648 Ni\n0.666667 0.333333 0.571648 Ni\n0.333333 0.666667 0.596535 Ge\n0.666667 0.333333 0.403465 Ge\n0.666667 0.333333 0.096535 Ge\n0.333333 0.666667 0.903465 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ge-Ni-Sr",
"density": 6.694657229564583,
"density_atomic": 0.05914638633897967,
"volume": 202.88644400396026,
"volume_molar": 10.181756034064223,
"formula_full": "Sr2 Ni6 Ge4",
"formula_reduced": "SrNi3Ge2",
"formula_anonymous": "AB2C3",
"energy": -61.90251725,
"energy_per_atom": -5.158543104166667,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -61.90251725,
"band_gap": 0.0,
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"total_magnetization": 0.0016587,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.364000Z",
"spacegroup": 194
}
]
}